CID 11799453

(-)-pellynol a

Structural Information

Molecular Formula
C33H52O3
SMILES
C#CC(/C=C/CCCCCCCCC/C=C\CCCCCCCCCCCC(C#CC#CCO)O)O
InChI
InChI=1S/C33H52O3/c1-2-32(35)28-24-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-25-29-33(36)30-26-23-27-31-34/h1,3-4,24,28,32-36H,5-22,25,29,31H2/b4-3-,28-24+
InChIKey
XZPARIIPCPBWHJ-VTHIMXSSSA-N
Compound name
(18Z,29E)-tritriaconta-18,29-dien-2,4,32-triyne-1,6,31-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

496.39163 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.39891 196.7
[M+Na]+ 519.38085 201.0
[M-H]- 495.38435 196.9
[M+NH4]+ 514.42545 199.6
[M+K]+ 535.35479 195.4
[M+H-H2O]+ 479.38889 184.7
[M+HCOO]- 541.38983 196.0
[M+CH3COO]- 555.40548 248.4
[M+Na-2H]- 517.36630 190.4
[M]+ 496.39108 191.0
[M]- 496.39218 191.0
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.