CID 134812120

12-cys-9-nitro-octadecenoic acid

Structural Information

Molecular Formula
C21H38N2O6S
SMILES
CCCCCCC(C/C=C(\CCCCCCCC(=O)O)/[N+](=O)[O-])SC[C@H](C(=O)O)N
InChI
InChI=1S/C21H38N2O6S/c1-2-3-4-9-12-18(30-16-19(22)21(26)27)15-14-17(23(28)29)11-8-6-5-7-10-13-20(24)25/h14,18-19H,2-13,15-16,22H2,1H3,(H,24,25)(H,26,27)/b17-14+/t18?,19-/m1/s1
InChIKey
ZLHMTQRLEBHTLQ-FXCXZOJLSA-N
Compound name
(E)-12-[(2S)-2-amino-2-carboxyethyl]sulfanyl-9-nitrooctadec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.24506 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.25234 222.5
[M+Na]+ 469.23428 227.5
[M-H]- 445.23778 218.4
[M+NH4]+ 464.27888 224.9
[M+K]+ 485.20822 225.9
[M+H-H2O]+ 429.24232 213.7
[M+HCOO]- 491.24326 218.7
[M+CH3COO]- 505.25891 223.5
[M+Na-2H]- 467.21973 210.3
[M]+ 446.24451 214.6
[M]- 446.24561 214.6
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.