CID 6441958

81869-18-3

Structural Information

Molecular Formula
C26H45NO10S
SMILES
CCCCCCCCCCCCCCCC/C=C/N([C@@H](CC(=O)O)C(=O)O)C(=O)CC(C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C26H45NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(21(25(31)32)19-24(29)30)23(28)20-22(26(33)34)38(35,36)37/h17-18,21-22H,2-16,19-20H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36,37)/b18-17+/t21-,22?/m0/s1
InChIKey
FRVXNGVTPDYCBS-CFEPTGQCSA-N
Compound name
(2S)-2-[(3-carboxy-3-sulfopropanoyl)-[(E)-octadec-1-enyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

563.2764 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.28368 234.5
[M+Na]+ 586.26562 239.0
[M-H]- 562.26912 236.3
[M+NH4]+ 581.31022 242.8
[M+K]+ 602.23956 238.3
[M+H-H2O]+ 546.27366 233.0
[M+HCOO]- 608.27460 228.0
[M+CH3COO]- 622.29025 247.2
[M+Na-2H]- 584.25107 221.7
[M]+ 563.27585 233.3
[M]- 563.27695 233.3
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.