CID 132006094

Schembl28592559

Structural Information

Molecular Formula
C21H41NO4S
SMILES
CCCCCCCCC/C=C\CCCCCCCC(=O)NCCS(=O)(=O)O
InChI
InChI=1S/C21H41NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22-19-20-27(24,25)26/h10-11H,2-9,12-20H2,1H3,(H,22,23)(H,24,25,26)/b11-10-
InChIKey
FKHYVXFBVMMMIE-KHPPLWFESA-N
Compound name
2-[[(Z)-nonadec-9-enoyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

403.27563 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.28291 203.5
[M+Na]+ 426.26485 203.8
[M-H]- 402.26835 199.5
[M+NH4]+ 421.30945 211.1
[M+K]+ 442.23879 198.0
[M+H-H2O]+ 386.27289 195.8
[M+HCOO]- 448.27383 215.5
[M+CH3COO]- 462.28948 222.4
[M+Na-2H]- 424.25030 199.9
[M]+ 403.27508 211.2
[M]- 403.27618 211.2
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

patents stripe