CID 52921750

Mycocerosic acid (c35)

Structural Information

Molecular Formula
C35H70O2
SMILES
CCCCCCCCCCCCCCCCCCCC[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/C35H70O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30(2)26-31(3)27-32(4)28-33(5)29-34(6)35(36)37/h30-34H,7-29H2,1-6H3,(H,36,37)/t30-,31-,32-,33-,34-/m1/s1
InChIKey
DVHURGBDBBFPDF-SLXQPGMDSA-N
Compound name
(2R,4R,6R,8R,10R)-2,4,6,8,10-pentamethyltriacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.5376 Da
Monoisotopic Mass

16.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.54488 245.0
[M+Na]+ 545.52682 252.1
[M-H]- 521.53032 233.0
[M+NH4]+ 540.57142 249.2
[M+K]+ 561.50076 255.7
[M+H-H2O]+ 505.53486 246.5
[M+HCOO]- 567.53580 239.2
[M+CH3COO]- 581.55145 257.4
[M+Na-2H]- 543.51227 231.8
[M]+ 522.53705 245.1
[M]- 522.53815 245.1
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.