PubChemLite - Benzoyloxy-dimethyl-methylene-[?]carboxylic acid (C27H34O4)

Structural Information

Molecular Formula

SMILES

C[C@]1(CCC[C@]2([C@H]1[C@@H](CC3C24CCC(C4)C(=C)C3)OC(=O)C5=CC=CC=C5)C)C(=O)O

InChI

InChI=1S/C27H34O4/c1-17-14-20-15-21(31-23(28)18-8-5-4-6-9-18)22-25(2,24(29)30)11-7-12-26(22,3)27(20)13-10-19(17)16-27/h4-6,8-9,19-22H,1,7,10-16H2,2-3H3,(H,29,30)/t19?,20?,21-,22+,25-,26+,27?/m1/s1

InChIKey

RRAHKVZCESQCAV-FLMZKRIWSA-N

Compound name

(2S,6R,7R,8R)-8-benzoyloxy-2,6-dimethyl-12-methylidenetetracyclo[11.2.1.01,10.02,7]hexadecane-6-carboxylic 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]+	423.25298	205.6
[M+Na]+	445.23492	208.6
[M-H]-	421.23842	210.0
[M+NH4]+	440.27952	224.7
[M+K]+	461.20886	202.6
[M+H-H2O]+	405.24296	197.4
[M+HCOO]-	467.24390	210.9
[M+CH3COO]-	481.25955	211.8
[M+Na-2H]-	443.22037	203.1
[M]+	422.24515	199.3
[M]-	422.24625	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.25298

205.6

[M+Na]+

445.23492

208.6

[M-H]-

421.23842

210.0

[M+NH4]+

440.27952

224.7

[M+K]+

461.20886

202.6

[M+H-H2O]+

405.24296

197.4

[M+HCOO]-

467.24390

210.9

[M+CH3COO]-

481.25955

211.8

[M+Na-2H]-

443.22037

203.1

[M]+

422.24515

199.3

[M]-

422.24625

199.3

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

Benzoyloxy-dimethyl-methylene-[?]carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe