PubChemLite - Murrayenol (C30H46O4)

Structural Information

Molecular Formula

SMILES

CC1(C2CC=C3C(C2(C=CC1O)C)CCC4(C3(CCC4C5CC(OC5O)C6C(O6)(C)C)C)C)C

InChI

InChI=1S/C30H46O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,12-13,17-19,21-25,31-32H,9-11,14-16H2,1-7H3

InChIKey

IXMBCIFWOAKVNY-UHFFFAOYSA-N

Compound name

5-(3,3-dimethyloxiran-2-yl)-3-(3-hydroxy-4,4,10,13,14-pentamethyl-5,6,9,11,12,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl)oxolan-2-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]+	471.34688	203.3
[M+Na]+	493.32882	211.7
[M-H]-	469.33232	213.0
[M+NH4]+	488.37342	219.2
[M+K]+	509.30276	210.1
[M+H-H2O]+	453.33686	200.5
[M+HCOO]-	515.33780	204.5
[M+CH3COO]-	529.35345	211.1
[M+Na-2H]-	491.31427	201.3
[M]+	470.33905	205.5
[M]-	470.34015	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.34688

203.3

[M+Na]+

493.32882

211.7

[M-H]-

469.33232

213.0

[M+NH4]+

488.37342

219.2

[M+K]+

509.30276

210.1

[M+H-H2O]+

453.33686

200.5

[M+HCOO]-

515.33780

204.5

[M+CH3COO]-

529.35345

211.1

[M+Na-2H]-

491.31427

201.3

[M]+

470.33905

205.5

[M]-

470.34015

205.5

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

Murrayenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe