CID 122706298

C34-phenolphthiotriol a

Structural Information

Molecular Formula
C34H62O4
SMILES
CC[C@H]([C@@H](C)CCCC[C@H](C[C@@H](CCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)O)O)O
InChI
InChI=1S/C34H62O4/c1-3-34(38)29(2)20-18-19-23-33(37)28-32(36)22-17-15-13-11-9-7-5-4-6-8-10-12-14-16-21-30-24-26-31(35)27-25-30/h24-27,29,32-38H,3-23,28H2,1-2H3/t29-,32+,33+,34+/m0/s1
InChIKey
VVPCVZFMTFYBFJ-KXSUPTTBSA-N
Compound name
(3R,4S,9R,11R)-27-(4-hydroxyphenyl)-4-methylheptacosane-3,9,11-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

534.4648 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.47208 249.5
[M+Na]+ 557.45402 243.8
[M-H]- 533.45752 242.9
[M+NH4]+ 552.49862 227.5
[M+K]+ 573.42796 237.2
[M+H-H2O]+ 517.46206 240.0
[M+HCOO]- 579.46300 230.9
[M+CH3COO]- 593.47865 247.4
[M+Na-2H]- 555.43947 237.0
[M]+ 534.46425 254.3
[M]- 534.46535 254.3
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.