CID 122706293

C36-phenolphthiotriol a

Structural Information

Molecular Formula
C36H66O4
SMILES
CC[C@H]([C@@H](C)CCCC[C@H](C[C@@H](CCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)O)O)O
InChI
InChI=1S/C36H66O4/c1-3-36(40)31(2)22-20-21-25-35(39)30-34(38)24-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23-32-26-28-33(37)29-27-32/h26-29,31,34-40H,3-25,30H2,1-2H3/t31-,34+,35+,36+/m0/s1
InChIKey
IABNHFIYGZWRGD-KHCOHBKDSA-N
Compound name
(3R,4S,9R,11R)-29-(4-hydroxyphenyl)-4-methylnonacosane-3,9,11-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

562.4961 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.50338 257.7
[M+Na]+ 585.48532 251.1
[M-H]- 561.48882 250.7
[M+NH4]+ 580.52992 234.2
[M+K]+ 601.45926 244.2
[M+H-H2O]+ 545.49336 247.9
[M+HCOO]- 607.49430 236.9
[M+CH3COO]- 621.50995 253.0
[M+Na-2H]- 583.47077 244.3
[M]+ 562.49555 263.2
[M]- 562.49665 263.2
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.