CID 6482059

(2s,4s,5s,6r)-5-acetamido-2-[(2r)-2,3-di(tetradecoxy)propyl]sulfanyl-4-sulfooxy-6-[(1s,2r)-1,2,3-trisulfooxypropyl]tetrahydropyran-2-carboxylic acid

Structural Information

Molecular Formula
C42H81NO22S5
SMILES
CCCCCCCCCCCCCCOC[C@H](CS[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)NC(=O)C)OS(=O)(=O)O)C(=O)O)OCCCCCCCCCCCCCC
InChI
InChI=1S/C42H81NO22S5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-59-31-35(60-29-27-25-23-21-19-17-15-13-11-9-7-5-2)33-66-42(41(45)46)30-36(63-68(50,51)52)38(43-34(3)44)40(62-42)39(65-70(56,57)58)37(64-69(53,54)55)32-61-67(47,48)49/h35-40H,4-33H2,1-3H3,(H,43,44)(H,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)/t35-,36+,37-,38-,39-,40-,42+/m1/s1
InChIKey
XYVFASMIXJAZHY-NDEURWRZSA-N
Compound name
(2S,4S,5S,6R)-5-acetamido-2-[(2R)-2,3-di(tetradecoxy)propyl]sulfanyl-4-sulfooxy-6-[(1S,2R)-1,2,3-trisulfooxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1111.3854 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1112.3927 239.9
[M+Na]+ 1134.3746 246.8
[M-H]- 1110.3781 243.1
[M+NH4]+ 1129.4192 243.8
[M+K]+ 1150.3486 233.1
[M+H-H2O]+ 1094.3827 232.3
[M+HCOO]- 1156.3836 245.5
[M+CH3COO]- 1170.3993 308.9
[M+Na-2H]- 1132.3601 267.3
[M]+ 1111.3849 259.8
[M]- 1111.3859 259.8
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.