CID 45266798

Phthiocerol

Structural Information

Molecular Formula
C31H64O3
SMILES
CCCCCCCCCCCCCCCCCC[C@@H](C[C@@H](CCCC[C@@H](C)[C@H](CC)OC)O)O
InChI
InChI=1S/C31H64O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29(32)27-30(33)26-23-22-24-28(3)31(6-2)34-4/h28-33H,5-27H2,1-4H3/t28-,29+,30-,31+/m1/s1
InChIKey
HLQGVSDAPGNBGG-ITGKQZKFSA-N
Compound name
(3S,4R,9R,11S)-3-methoxy-4-methylnonacosane-9,11-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

226
Patents

484.48553 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.49281 237.9
[M+Na]+ 507.47475 242.6
[M-H]- 483.47825 223.8
[M+NH4]+ 502.51935 237.1
[M+K]+ 523.44869 243.8
[M+H-H2O]+ 467.48279 237.5
[M+HCOO]- 529.48373 235.7
[M+CH3COO]- 543.49938 244.6
[M+Na-2H]- 505.46020 223.2
[M]+ 484.48498 236.7
[M]- 484.48608 236.7
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

patents stripe