CID 122706129

C33-phthiotriol a

Structural Information

Molecular Formula
C33H68O3
SMILES
CCCCCCCCCCCCCCCCCCCCC[C@H](C[C@@H](CCCC[C@H](C)[C@@H](CC)O)O)O
InChI
InChI=1S/C33H68O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31(34)29-32(35)28-25-24-26-30(3)33(36)5-2/h30-36H,4-29H2,1-3H3/t30-,31+,32+,33+/m0/s1
InChIKey
LCBMZQAFNALYOG-LDLFXXLYSA-N
Compound name
(3R,4S,9R,11R)-4-methyldotriacontane-3,9,11-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

512.51685 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.52413 244.3
[M+Na]+ 535.50607 247.5
[M-H]- 511.50957 229.0
[M+NH4]+ 530.55067 241.1
[M+K]+ 551.48001 249.6
[M+H-H2O]+ 495.51411 242.4
[M+HCOO]- 557.51505 239.5
[M+CH3COO]- 571.53070 247.8
[M+Na-2H]- 533.49152 227.9
[M]+ 512.51630 241.6
[M]- 512.51740 241.6
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.