CID 16077679

Chembl3305994

Structural Information

Molecular Formula
C60H102O27S8
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)COCCCSCCC(=O)O)OCCCSCCC(=O)O)OCCCSCCC(=O)O)COCCCSCCC(=O)O)OCCCSCCC(=O)O)OCCCSCCC(=O)O)OCCCSCCC(=O)O)CSCCC(=O)O
InChI
InChI=1S/C60H102O27S8/c61-46(62)9-33-88-25-1-17-77-41-44-54(80-20-4-28-91-36-12-49(67)68)56(82-22-6-30-93-38-14-51(71)72)57(83-23-7-31-94-39-15-52(73)74)59(85-44)87-60(43-79-19-3-27-90-35-11-48(65)66)58(84-24-8-32-95-40-16-53(75)76)55(81-21-5-29-92-37-13-50(69)70)45(86-60)42-78-18-2-26-89-34-10-47(63)64/h44-45,54-59H,1-43H2,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)/t44-,45-,54-,55-,56+,57-,58+,59-,60+/m1/s1
InChIKey
OXWRVXACVZHWCP-LPRLVCKVSA-N
Compound name
3-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(2-carboxyethylsulfanyl)propoxy]-2,5-bis[3-(2-carboxyethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[3-(2-carboxyethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1510.4374 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1511.4447 267.2
[M+Na]+ 1533.4266 274.2
[M-H]- 1509.4301 272.6
[M+NH4]+ 1528.4712 272.3
[M+K]+ 1549.4006 266.5
[M+H-H2O]+ 1493.4347 266.0
[M+HCOO]- 1555.4356 273.1
[M+CH3COO]- 1569.4513 275.2
[M+Na-2H]- 1531.4121 293.4
[M]+ 1510.4369 291.7
[M]- 1510.4379 291.7
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.