CID 16077678

Chembl3306790

Structural Information

Molecular Formula
C41H62O26S5
SMILES
C(COC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCCCSC(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/C41H62O26S5/c42-28(43)16-23(36(52)53)68-11-1-6-62-21-22-33(63-7-2-12-69-24(37(54)55)17-29(44)45)34(64-8-3-13-70-25(38(56)57)18-30(46)47)35(65-9-4-14-71-26(39(58)59)19-31(48)49)41(67-22)66-10-5-15-72-27(40(60)61)20-32(50)51/h22-27,33-35,41H,1-21H2,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/t22-,23?,24?,25?,26?,27?,33-,34+,35-,41-/m1/s1
InChIKey
AIDOGYWIWVXGAT-ZOMXMWCQSA-N
Compound name
2-[3-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[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

1130.2133 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1131.2206 251.9
[M+Na]+ 1153.2025 253.1
[M-H]- 1129.2060 259.2
[M+NH4]+ 1148.2471 255.6
[M+K]+ 1169.1765 244.3
[M+H-H2O]+ 1113.2106 243.2
[M+HCOO]- 1175.2115 256.8
[M+CH3COO]- 1189.2272 259.8
[M+Na-2H]- 1151.1880 283.4
[M]+ 1130.2128 279.2
[M]- 1130.2138 279.2
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.