PubChemLite - Org-33628 (C30H34O3)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=CC=C(C=C1)[C@H]2C[C@]3([C@@H](CC[C@@]34C(=C)CCO4)[C@H]5C2=C6CCC(=O)C=C6CC5)C

InChI

InChI=1S/C30H34O3/c1-18-13-15-33-30(18)14-12-27-25-10-8-22-16-23(32)9-11-24(22)28(25)26(17-29(27,30)3)21-6-4-20(5-7-21)19(2)31/h4-7,16,25-27H,1,8-15,17H2,2-3H3/t25-,26+,27-,29-,30+/m0/s1

InChIKey

YNWTZVKFWBTFFE-ONBAZCQBSA-N

Compound name

(8S,11R,13S,14S,17R)-11-(4-acetylphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-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]+	443.25808	211.9
[M+Na]+	465.24002	216.9
[M-H]-	441.24352	221.9
[M+NH4]+	460.28462	229.8
[M+K]+	481.21396	209.8
[M+H-H2O]+	425.24806	203.4
[M+HCOO]-	487.24900	219.6
[M+CH3COO]-	501.26465	219.1
[M+Na-2H]-	463.22547	205.6
[M]+	442.25025	205.4
[M]-	442.25135	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.25808

211.9

[M+Na]+

465.24002

216.9

[M-H]-

441.24352

221.9

[M+NH4]+

460.28462

229.8

[M+K]+

481.21396

209.8

[M+H-H2O]+

425.24806

203.4

[M+HCOO]-

487.24900

219.6

[M+CH3COO]-

501.26465

219.1

[M+Na-2H]-

463.22547

205.6

[M]+

442.25025

205.4

[M]-

442.25135

205.4

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

Org-33628

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe