CID 122706022

C34-phenolphthiodiolone a

Structural Information

Molecular Formula
C34H60O4
SMILES
CCC(=O)[C@@H](C)CCCC[C@H](C[C@@H](CCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)O)O
InChI
InChI=1S/C34H60O4/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/h24-27,29,32-33,35-37H,3-23,28H2,1-2H3/t29-,32+,33+/m0/s1
InChIKey
HBMQNWQEQXLTRY-PHCUSUGSSA-N
Compound name
(4S,9R,11R)-9,11-dihydroxy-27-(4-hydroxyphenyl)-4-methylheptacosan-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

532.44916 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.45644 248.5
[M+Na]+ 555.43838 243.6
[M-H]- 531.44188 243.3
[M+NH4]+ 550.48298 227.3
[M+K]+ 571.41232 237.1
[M+H-H2O]+ 515.44642 238.9
[M+HCOO]- 577.44736 230.7
[M+CH3COO]- 591.46301 249.0
[M+Na-2H]- 553.42383 236.5
[M]+ 532.44861 254.5
[M]- 532.44971 254.5
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.