CID 102107820

C34-phthiocerol a

Structural Information

Molecular Formula
C34H70O3
SMILES
CCCCCCCCCCCCCCCCCCCCC[C@H](C[C@@H](CCCC[C@H](C)[C@@H](CC)OC)O)O
InChI
InChI=1S/C34H70O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-32(35)30-33(36)29-26-25-27-31(3)34(6-2)37-4/h31-36H,5-30H2,1-4H3/t31-,32+,33+,34+/m0/s1
InChIKey
IVPFDOZWCWTFPQ-KRFMAMIKSA-N
Compound name
(3R,4S,9R,11R)-3-methoxy-4-methyldotriacontane-9,11-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

526.5325 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.53978 248.4
[M+Na]+ 549.52172 252.5
[M-H]- 525.52522 233.1
[M+NH4]+ 544.56632 247.5
[M+K]+ 565.49566 254.9
[M+H-H2O]+ 509.52976 247.6
[M+HCOO]- 571.53070 245.0
[M+CH3COO]- 585.54635 253.0
[M+Na-2H]- 547.50717 232.3
[M]+ 526.53195 247.0
[M]- 526.53305 247.0
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.