CID 171117777

Mgts(16:5(2e,5z,7z,9z,11z)(2me,4me,12me)/0:0)

Structural Information

Molecular Formula
C29H48NO6
SMILES
CCCC/C(=C\C=C/C=C\C=C/C(C)/C=C(\C)/C(=O)OC[C@H](COCCC(C(=O)O)[N+](C)(C)C)O)/C
InChI
InChI=1S/C29H47NO6/c1-8-9-15-23(2)16-13-11-10-12-14-17-24(3)20-25(4)29(34)36-22-26(31)21-35-19-18-27(28(32)33)30(5,6)7/h10-14,16-17,20,24,26-27,31H,8-9,15,18-19,21-22H2,1-7H3/p+1/b12-10-,13-11-,17-14-,23-16-,25-20+/t24?,26-,27?/m0/s1
InChIKey
MCQCQJJIBVZAHL-XWIFPVOJSA-O
Compound name
[1-carboxy-3-[(2S)-2-hydroxy-3-[(2E,5Z,7Z,9Z,11Z)-2,4,12-trimethylhexadeca-2,5,7,9,11-pentaenoyl]oxypropoxy]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.34818 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.35546 223.4
[M+Na]+ 529.33740 232.9
[M-H]- 505.34090 227.2
[M+NH4]+ 524.38200 233.9
[M+K]+ 545.31134 230.5
[M+H-H2O]+ 489.34544 219.8
[M+HCOO]- 551.34638 224.4
[M+CH3COO]- 565.36203 237.1
[M+Na-2H]- 527.32285 214.6
[M]+ 506.34763 220.7
[M]- 506.34873 220.7
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.