CID 52921769

Mycolipenic acid (c29)

Structural Information

Molecular Formula
C29H56O2
SMILES
CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)/C(=O)O
InChI
InChI=1S/C29H56O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(2)24-27(3)25-28(4)29(30)31/h25-27H,5-24H2,1-4H3,(H,30,31)/b28-25+/t26-,27-/m0/s1
InChIKey
SFOMVZNYLZGHOX-MSFYPYCISA-N
Compound name
(E,4S,6S)-2,4,6-trimethylhexacos-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.42804 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.43532 228.2
[M+Na]+ 459.41726 225.3
[M-H]- 435.42076 211.6
[M+NH4]+ 454.46186 225.1
[M+K]+ 475.39120 219.8
[M+H-H2O]+ 419.42530 220.2
[M+HCOO]- 481.42624 225.6
[M+CH3COO]- 495.44189 237.6
[M+Na-2H]- 457.40271 217.6
[M]+ 436.42749 223.8
[M]- 436.42859 223.8
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.