CID 16756812

Phthioceranic acid (c37)

Structural Information

Molecular Formula
C37H74O2
SMILES
CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O
InChI
InChI=1S/C37H74O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(2)24-31(3)25-32(4)26-33(5)27-34(6)28-35(7)29-36(8)37(38)39/h30-36H,9-29H2,1-8H3,(H,38,39)/t30-,31-,32-,33-,34-,35-,36-/m0/s1
InChIKey
UAJVWJCTKBKSGZ-QJCLFNHPSA-N
Compound name
(2S,4S,6S,8S,10S,12S,14S)-2,4,6,8,10,12,14-heptamethyltriacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

550.5689 Da
Monoisotopic Mass

16.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.57618 249.2
[M+Na]+ 573.55812 257.0
[M-H]- 549.56162 239.6
[M+NH4]+ 568.60272 256.5
[M+K]+ 589.53206 262.5
[M+H-H2O]+ 533.56616 251.7
[M+HCOO]- 595.56710 238.0
[M+CH3COO]- 609.58275 264.3
[M+Na-2H]- 571.54357 236.7
[M]+ 550.56835 249.4
[M]- 550.56945 249.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.