CID 52921768

Mycolipenic acid (c28)

Structural Information

Molecular Formula
C28H54O2
SMILES
CCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(\C)/C(=O)O
InChI
InChI=1S/C28H54O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(2)23-26(3)24-27(4)28(29)30/h24-26H,5-23H2,1-4H3,(H,29,30)/b27-24+/t25-,26-/m0/s1
InChIKey
IDUASQWTBDNSHW-BGPYFAOKSA-N
Compound name
(E,4S,6S)-2,4,6-trimethylpentacos-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.41238 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.41966 223.8
[M+Na]+ 445.40160 221.3
[M-H]- 421.40510 218.8
[M+NH4]+ 440.44620 221.6
[M+K]+ 461.37554 216.1
[M+H-H2O]+ 405.40964 216.0
[M+HCOO]- 467.41058 222.4
[M+CH3COO]- 481.42623 234.7
[M+Na-2H]- 443.38705 213.7
[M]+ 422.41183 230.3
[M]- 422.41293 230.3
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.