CID 6475375

Petrosolic acid

Structural Information

Molecular Formula
C44H64O10
SMILES
C#CC(/C=C/C(C/C=C\CCC#CC(C#CC(CCC/C=C\CCCC(C(=O)CCCCCCCCCCCC(CC(C#CC(=O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C44H64O10/c1-2-36(45)29-30-37(46)23-18-13-10-14-19-25-39(48)32-31-38(47)24-17-11-8-9-16-22-28-43(52)42(51)27-21-15-7-5-3-4-6-12-20-26-40(49)35-41(50)33-34-44(53)54/h1,8-9,13,18,29-30,36-41,43,45-50,52H,3-7,10-12,14-17,20-24,26-28,35H2,(H,53,54)/b9-8-,18-13-,30-29+
InChIKey
NKZLKWQLIFYKER-GQSLZNIUSA-N
Compound name
(23Z,36Z,40E)-4,6,19,28,31,39,42-heptahydroxy-18-oxotetratetraconta-23,36,40-trien-2,29,32,43-tetraynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

752.44995 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.45723 344.3
[M+Na]+ 775.43917 344.1
[M-H]- 751.44267 343.5
[M+NH4]+ 770.48377 344.4
[M+K]+ 791.41311 345.2
[M+H-H2O]+ 735.44721 343.5
[M+HCOO]- 797.44815 340.7
[M+CH3COO]- 811.46380 257.0
[M+Na-2H]- 773.42462 341.4
[M]+ 752.44940 343.2
[M]- 752.45050 343.2
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.