CID 171120567

Mgts(18:0/0:0)

Structural Information

Molecular Formula
C28H56NO6
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COCCC(C(=O)O)[N+](C)(C)C)O
InChI
InChI=1S/C28H55NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(31)35-24-25(30)23-34-22-21-26(28(32)33)29(2,3)4/h25-26,30H,5-24H2,1-4H3/p+1/t25-,26?/m0/s1
InChIKey
KXGHEXMEIBRLPG-PMCHYTPCSA-O
Compound name
[1-carboxy-3-[(2S)-2-hydroxy-3-octadecanoyloxypropoxy]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.41077 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.41805 235.5
[M+Na]+ 525.39999 240.7
[M-H]- 501.40349 231.2
[M+NH4]+ 520.44459 239.6
[M+K]+ 541.37393 238.4
[M+H-H2O]+ 485.40803 229.8
[M+HCOO]- 547.40897 239.7
[M+CH3COO]- 561.42462 239.9
[M+Na-2H]- 523.38544 222.2
[M]+ 502.41022 233.2
[M]- 502.41132 233.2
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

No patent data available for this compound.