CID 23844090

Compound np-009679

Structural Information

Molecular Formula
C20H32O3
SMILES
C[C@@H]1CC[C@@]2(C([C@@]1(C)CCC(C)CC(=O)O)CC(=O)C=C2C)C
InChI
InChI=1S/C20H32O3/c1-13(10-18(22)23)6-8-19(4)14(2)7-9-20(5)15(3)11-16(21)12-17(19)20/h11,13-14,17H,6-10,12H2,1-5H3,(H,22,23)/t13?,14-,17?,19+,20+/m1/s1
InChIKey
RNWHJFUXZQBBLK-VWJHISDNSA-N
Compound name
5-[(1S,2R,4aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.23514 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.242416 176.8
[M+Na]+ 343.224358 181.9
[M-H]- 319.227864 178.8
[M+NH4]+ 338.268963 195.9
[M+K]+ 359.198298 178.8
[M+H-H2O]+ 303.232400 172.3
[M+HCOO]- 365.233341 189.0
[M+CH3COO]- 379.248991 211.0
[M+Na-2H]- 341.209806 175.7
[M]+ 320.23459142 175.8
[M]- 320.23568858 175.8
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.