CID 10820433

.beta.-d-glucopyranoside, 3-[(1,2-dicarboxyethyl)thio]propyl 2,3,6-tris-o-[3-[(1,2-dicarboxyethyl)thio]propyl]-4-o-[2,3,4,6-tetrakis-o-[3-[(1,2-dicarboxyethyl)thio]propyl]-.beta.-d-glucopyranosyl]-

Structural Information

Molecular Formula
C68H102O43S8
SMILES
C(COC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2OCCCSC(CC(=O)O)C(=O)O)OCCCSC(CC(=O)O)C(=O)O)OCCCSC(CC(=O)O)C(=O)O)COCCCSC(CC(=O)O)C(=O)O)OCCCSC(CC(=O)O)C(=O)O)OCCCSC(CC(=O)O)C(=O)O)OCCCSC(CC(=O)O)C(=O)O)CSC(CC(=O)O)C(=O)O
InChI
InChI=1S/C68H102O43S8/c69-45(70)25-37(59(85)86)112-17-1-9-101-33-35-53(103-11-3-19-114-39(61(89)90)27-47(73)74)55(104-12-4-20-115-40(62(91)92)28-48(75)76)58(107-15-7-23-118-43(65(97)98)31-51(81)82)68(110-35)111-54-36(34-102-10-2-18-113-38(60(87)88)26-46(71)72)109-67(108-16-8-24-119-44(66(99)100)32-52(83)84)57(106-14-6-22-117-42(64(95)96)30-50(79)80)56(54)105-13-5-21-116-41(63(93)94)29-49(77)78/h35-44,53-58,67-68H,1-34H2,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,99,100)/t35-,36-,37?,38?,39?,40?,41?,42?,43?,44?,53-,54-,55+,56+,57-,58-,67-,68+/m1/s1
InChIKey
NJSAJFGSTANFRQ-NKKONHNESA-N
Compound name
2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-6-[(2R,3R,4S,5R,6R)-4,5,6-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]-2-[3-(1,2-dicarboxyethylsulfanyl)propoxymethyl]oxan-3-yl]oxyoxan-2-yl]methoxy]propylsulfanyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1862.3561 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1863.3634 306.0
[M+Na]+ 1885.3453 304.6
[M-H]- 1861.3488 317.3
[M+NH4]+ 1880.3899 308.8
[M+K]+ 1901.3193 299.0
[M+H-H2O]+ 1845.3534 299.9
[M+HCOO]- 1907.3543 308.7
[M+CH3COO]- 1921.3700 309.6
[M+Na-2H]- 1883.3308 335.7
[M]+ 1862.3556 318.3
[M]- 1862.3566 318.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.