CID 122706114

C35-phenolphthiocerol a

Structural Information

Molecular Formula
C35H64O4
SMILES
CC[C@H]([C@@H](C)CCCC[C@H](C[C@@H](CCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)O)O)OC
InChI
InChI=1S/C35H64O4/c1-4-35(39-3)30(2)21-19-20-24-34(38)29-33(37)23-18-16-14-12-10-8-6-5-7-9-11-13-15-17-22-31-25-27-32(36)28-26-31/h25-28,30,33-38H,4-24,29H2,1-3H3/t30-,33+,34+,35+/m0/s1
InChIKey
VWBMBYMZZRYHTK-XWISBFJWSA-N
Compound name
(3R,4S,9R,11R)-27-(4-hydroxyphenyl)-3-methoxy-4-methylheptacosane-9,11-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

548.48047 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.48775 254.3
[M+Na]+ 571.46969 248.6
[M-H]- 547.47319 248.8
[M+NH4]+ 566.51429 233.6
[M+K]+ 587.44363 242.5
[M+H-H2O]+ 531.47773 244.4
[M+HCOO]- 593.47867 236.1
[M+CH3COO]- 607.49432 252.4
[M+Na-2H]- 569.45514 241.7
[M]+ 548.47992 261.3
[M]- 548.48102 261.3
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.