CID 16077680

Chembl3306061

Structural Information

Molecular Formula
C68H102O43S8
SMILES
C(COC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COCCCSC(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/c69-46(70)25-38(59(85)86)112-17-1-9-101-33-36-54(104-12-4-20-115-41(62(91)92)28-49(75)76)56(106-14-6-22-117-43(64(95)96)30-51(79)80)57(107-15-7-23-118-44(65(97)98)31-52(81)82)67(109-36)111-68(35-103-11-3-19-114-40(61(89)90)27-48(73)74)58(108-16-8-24-119-45(66(99)100)32-53(83)84)55(105-13-5-21-116-42(63(93)94)29-50(77)78)37(110-68)34-102-10-2-18-113-39(60(87)88)26-47(71)72/h36-45,54-58,67H,1-35H2,(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)/t36-,37-,38?,39?,40?,41?,42?,43?,44?,45?,54-,55-,56+,57-,58+,67-,68+/m1/s1
InChIKey
CPSOCGOHIHJPCS-LBWHSKAGSA-N
Compound name
2-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(1,2-dicarboxyethylsulfanyl)propoxy]-2,5-bis[3-(1,2-dicarboxyethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(1,2-dicarboxyethylsulfanyl)propoxy]oxan-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

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1863.3634 295.3
[M+Na]+ 1885.3453 294.4
[M-H]- 1861.3488 307.1
[M+NH4]+ 1880.3899 298.5
[M+K]+ 1901.3193 290.1
[M+H-H2O]+ 1845.3534 289.5
[M+HCOO]- 1907.3543 298.5
[M+CH3COO]- 1921.3700 299.7
[M+Na-2H]- 1883.3308 324.7
[M]+ 1862.3556 308.4
[M]- 1862.3566 308.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.