CID 52921756

Hydroxyphthioceranic acid (c39)

Structural Information

Molecular Formula
C39H78O3
SMILES
CCCCCCCCCCCCCCCCCC([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)O
InChI
InChI=1S/C39H78O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-38(40)36(7)29-34(5)27-32(3)25-31(2)26-33(4)28-35(6)30-37(8)39(41)42/h31-38,40H,9-30H2,1-8H3,(H,41,42)/t31-,32+,33-,34+,35-,36+,37-,38?/m0/s1
InChIKey
HOYTWSOCNYOMBI-VFUKHKGOSA-N
Compound name
(2S,4S,6S,8S,10R,12R,14R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyldotriacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.5951 Da
Monoisotopic Mass

16.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.60238 255.8
[M+Na]+ 617.58432 262.2
[M-H]- 593.58782 247.1
[M+NH4]+ 612.62892 263.1
[M+K]+ 633.55826 269.1
[M+H-H2O]+ 577.59236 257.6
[M+HCOO]- 639.59330 239.8
[M+CH3COO]- 653.60895 269.7
[M+Na-2H]- 615.56977 242.1
[M]+ 594.59455 255.0
[M]- 594.59565 255.0
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.