CID 71595043

(1s,4ar,5s)-1-icosyl-4a-methyl-6-methylene-5-[(2e)-3-methylpenta-2,4-dienyl]decalin-1-carboxylic acid

Structural Information

Molecular Formula
C39H68O2
SMILES
CCCCCCCCCCCCCCCCCCCC[C@@]1(CCC[C@]2(C1CCC(=C)[C@@H]2C/C=C(\C)/C=C)C)C(=O)O
InChI
InChI=1S/C39H68O2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31-39(37(40)41)32-25-30-38(5)35(28-26-33(3)7-2)34(4)27-29-36(38)39/h7,26,35-36H,2,4,6,8-25,27-32H2,1,3,5H3,(H,40,41)/b33-26+/t35-,36?,38+,39-/m0/s1
InChIKey
DNDYTCHTUARLDS-GVJCQOHSSA-N
Compound name
(1S,4aR,5S)-1-icosyl-4a-methyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

568.5219 Da
Monoisotopic Mass

15.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.52918 253.5
[M+Na]+ 591.51112 249.1
[M-H]- 567.51462 250.4
[M+NH4]+ 586.55572 261.5
[M+K]+ 607.48506 240.0
[M+H-H2O]+ 551.51916 245.7
[M+HCOO]- 613.52010 257.7
[M+CH3COO]- 627.53575 261.2
[M+Na-2H]- 589.49657 242.3
[M]+ 568.52135 254.0
[M]- 568.52245 254.0
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.