53jzl363wj (C23H32O2)

Structural Information

Molecular Formula

SMILES

CC[C@]12CC[C@H]3[C@H]([C@@H]1[C@@H]4C[C@@H]4[C@@]25CCCO5)CCC6=CC(=O)CC[C@H]36

InChI

InChI=1S/C23H32O2/c1-2-22-10-8-17-16-7-5-15(24)12-14(16)4-6-18(17)21(22)19-13-20(19)23(22)9-3-11-25-23/h12,16-21H,2-11,13H2,1H3/t16-,17+,18+,19+,20-,21+,22-,23-/m0/s1

InChIKey

CKSCPQVTRJRMNK-ZBAXIGARSA-N

Compound name

(1'R,2S,2'R,3'S,5'S,7'S,10'S,11'R)-7'-ethylspiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-14'-one

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]+	341.247506	184.0
[M+Na]+	363.229448	190.8
[M-H]-	339.232954	191.6
[M+NH4]+	358.274053	202.3
[M+K]+	379.203388	185.4
[M+H-H2O]+	323.237490	177.9
[M+HCOO]-	385.238431	190.4
[M+CH3COO]-	399.254081	192.5
[M+Na-2H]-	361.214896	182.3
[M]+	340.23968142	180.2
[M]-	340.24077858	180.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.247506

184.0

[M+Na]+

363.229448

190.8

[M-H]-

339.232954

191.6

[M+NH4]+

358.274053

202.3

[M+K]+

379.203388

185.4

[M+H-H2O]+

323.237490

177.9

[M+HCOO]-

385.238431

190.4

[M+CH3COO]-

399.254081

192.5

[M+Na-2H]-

361.214896

182.3

[M]+

340.23968142

180.2

[M]-

340.24077858

180.2

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

53jzl363wj

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe