CID 101283569

2-[[(z)-docos-13-enoyl]amino]ethanesulfonic acid

Structural Information

Molecular Formula
C24H47NO4S
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCS(=O)(=O)O
InChI
InChI=1S/C24H47NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23-30(27,28)29/h9-10H,2-8,11-23H2,1H3,(H,25,26)(H,27,28,29)/b10-9-
InChIKey
MPNFQLMVPBGLGG-KTKRTIGZSA-N
Compound name
2-[[(Z)-docos-13-enoyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.32257 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.32985 215.8
[M+Na]+ 468.31179 214.8
[M-H]- 444.31529 211.2
[M+NH4]+ 463.35639 222.0
[M+K]+ 484.28573 208.3
[M+H-H2O]+ 428.31983 207.5
[M+HCOO]- 490.32077 233.4
[M+CH3COO]- 504.33642 231.2
[M+Na-2H]- 466.29724 210.9
[M]+ 445.32202 224.6
[M]- 445.32312 224.6
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.