PubChemLite - Lmpr0104040001 (C21H30O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@]2([C@@H]([C@]1(CCC3=COC=C3)CC(=O)O)CCC=C2C)C

InChI

InChI=1S/C21H30O3/c1-15-5-4-6-18-20(15,3)10-7-16(2)21(18,13-19(22)23)11-8-17-9-12-24-14-17/h5,9,12,14,16,18H,4,6-8,10-11,13H2,1-3H3,(H,22,23)/t16-,18+,20+,21-/m1/s1

InChIKey

LBRHEHIYYRNPKH-GKBFQHABSA-N

Compound name

2-[(1R,2R,4aR,8aR)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]acetic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	331.22676	181.5
[M+Na]+	353.20870	186.7
[M-H]-	329.21220	187.4
[M+NH4]+	348.25330	200.1
[M+K]+	369.18264	183.4
[M+H-H2O]+	313.21674	175.6
[M+HCOO]-	375.21768	195.5
[M+CH3COO]-	389.23333	208.3
[M+Na-2H]-	351.19415	181.9
[M]+	330.21893	180.4
[M]-	330.22003	180.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.22676

181.5

[M+Na]+

353.20870

186.7

[M-H]-

329.21220

187.4

[M+NH4]+

348.25330

200.1

[M+K]+

369.18264

183.4

[M+H-H2O]+

313.21674

175.6

[M+HCOO]-

375.21768

195.5

[M+CH3COO]-

389.23333

208.3

[M+Na-2H]-

351.19415

181.9

[M]+

330.21893

180.4

[M]-

330.22003

180.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Lmpr0104040001

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe