71136-60-2 (C24H32O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3[C@@H]5C[C@@H]5[C@@]46CCC(O6)OC)C

InChI

InChI=1S/C24H32O3/c1-22-9-6-15(25)12-14(22)4-5-16-18(22)7-10-23(2)21(16)17-13-19(17)24(23)11-8-20(26-3)27-24/h4-5,12,16-21H,6-11,13H2,1-3H3/t16-,17-,18+,19+,20?,21-,22+,23+,24+/m1/s1

InChIKey

VYHWKPYRCYLRGQ-PUHJURHOSA-N

Compound name

(1'R,2S,2'S,3'S,5'S,7'S,10'S,11'R)-5-methoxy-7',11'-dimethylspiro[oxolane-2,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-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]+	369.242416	190.8
[M+Na]+	391.224358	199.7
[M-H]-	367.227864	199.1
[M+NH4]+	386.268963	210.1
[M+K]+	407.198298	195.0
[M+H-H2O]+	351.232400	185.2
[M+HCOO]-	413.233341	197.7
[M+CH3COO]-	427.248991	199.8
[M+Na-2H]-	389.209806	190.3
[M]+	368.23459142	191.1
[M]-	368.23568858	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.242416

190.8

[M+Na]+

391.224358

199.7

[M-H]-

367.227864

199.1

[M+NH4]+

386.268963

210.1

[M+K]+

407.198298

195.0

[M+H-H2O]+

351.232400

185.2

[M+HCOO]-

413.233341

197.7

[M+CH3COO]-

427.248991

199.8

[M+Na-2H]-

389.209806

190.3

[M]+

368.23459142

191.1

[M]-

368.23568858

191.1

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

71136-60-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe