CID 131753012

(e)-25-methyltritriacont-21-ene-1,9,11-triol

Structural Information

Molecular Formula
C34H68O3
SMILES
CCCCCCCCC(C)CC/C=C/CCCCCCCCCC(CC(CCCCCCCCO)O)O
InChI
InChI=1S/C34H68O3/c1-3-4-5-6-16-21-26-32(2)27-22-17-12-10-8-7-9-11-13-18-23-28-33(36)31-34(37)29-24-19-14-15-20-25-30-35/h12,17,32-37H,3-11,13-16,18-31H2,1-2H3/b17-12+
InChIKey
BOYBJOZTRHQFNM-SFQUDFHCSA-N
Compound name
(E)-25-methyltritriacont-21-ene-1,9,11-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.51685 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.52413 245.9
[M+Na]+ 547.50607 249.1
[M-H]- 523.50957 229.5
[M+NH4]+ 542.55067 241.3
[M+K]+ 563.48001 250.6
[M+H-H2O]+ 507.51411 243.4
[M+HCOO]- 569.51505 244.0
[M+CH3COO]- 583.53070 248.6
[M+Na-2H]- 545.49152 228.9
[M]+ 524.51630 242.8
[M]- 524.51740 242.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.