132008-46-9 (C21H28O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OCC5CO5

InChI

InChI=1S/C21H28O3/c1-21-9-8-17-16-5-3-14(23-11-15-12-24-15)10-13(16)2-4-18(17)19(21)6-7-20(21)22/h3,5,10,15,17-20,22H,2,4,6-9,11-12H2,1H3/t15?,17-,18-,19+,20+,21+/m1/s1

InChIKey

RBGCCCXOAAJQHS-GHBHFERXSA-N

Compound name

(8R,9S,13S,14S,17S)-13-methyl-3-(oxiran-2-ylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

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]+	329.211136	175.9
[M+Na]+	351.193078	183.0
[M-H]-	327.196584	183.5
[M+NH4]+	346.237683	189.7
[M+K]+	367.167018	178.9
[M+H-H2O]+	311.201120	169.4
[M+HCOO]-	373.202061	186.6
[M+CH3COO]-	387.217711	185.3
[M+Na-2H]-	349.178526	177.8
[M]+	328.20331142	175.8
[M]-	328.20440858	175.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.211136

175.9

[M+Na]+

351.193078

183.0

[M-H]-

327.196584

183.5

[M+NH4]+

346.237683

189.7

[M+K]+

367.167018

178.9

[M+H-H2O]+

311.201120

169.4

[M+HCOO]-

373.202061

186.6

[M+CH3COO]-

387.217711

185.3

[M+Na-2H]-

349.178526

177.8

[M]+

328.20331142

175.8

[M]-

328.20440858

175.8

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

132008-46-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe