CID 76962056

149879-98-1

Structural Information

Molecular Formula
C29H57N2O3
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)O
InChI
InChI=1S/C29H56N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-28(32)30-25-23-26-31(2,3)27-29(33)34/h11-12H,4-10,13-27H2,1-3H3,(H-,30,32,33,34)/p+1/b12-11-
InChIKey
GEGGDDNVHQPTCS-QXMHVHEDSA-O
Compound name
carboxymethyl-[3-[[(Z)-docos-13-enoyl]amino]propyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

82
Patents

481.43692 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.44420 245.6
[M+Na]+ 504.42614 253.6
[M-H]- 480.42964 239.3
[M+NH4]+ 499.47074 245.8
[M+K]+ 520.40008 249.3
[M+H-H2O]+ 464.43418 238.1
[M+HCOO]- 526.43512 254.5
[M+CH3COO]- 540.45077 242.0
[M+Na-2H]- 502.41159 231.5
[M]+ 481.43637 241.4
[M]- 481.43747 241.4
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.