PubChemLite - Bcp19156 (C30H46O4)

Structural Information

Molecular Formula

SMILES

CC(CCC=C(CO)CO)C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)O

InChI

InChI=1S/C30H46O4/c1-19(8-7-9-20(17-31)18-32)23-16-26(34)30(6)22-10-11-24-27(2,3)25(33)13-14-28(24,4)21(22)12-15-29(23,30)5/h9-10,12,19,23-24,26,31-32,34H,7-8,11,13-18H2,1-6H3

InChIKey

SZCAPUAJXOKPIR-UHFFFAOYSA-N

Compound name

15-hydroxy-17-[7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-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]+	471.34688	218.1
[M+Na]+	493.32882	222.5
[M-H]-	469.33232	217.9
[M+NH4]+	488.37342	237.2
[M+K]+	509.30276	215.6
[M+H-H2O]+	453.33686	213.6
[M+HCOO]-	515.33780	220.6
[M+CH3COO]-	529.35345	235.5
[M+Na-2H]-	491.31427	214.2
[M]+	470.33905	215.3
[M]-	470.34015	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.34688

218.1

[M+Na]+

493.32882

222.5

[M-H]-

469.33232

217.9

[M+NH4]+

488.37342

237.2

[M+K]+

509.30276

215.6

[M+H-H2O]+

453.33686

213.6

[M+HCOO]-

515.33780

220.6

[M+CH3COO]-

529.35345

235.5

[M+Na-2H]-

491.31427

214.2

[M]+

470.33905

215.3

[M]-

470.34015

215.3

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

Bcp19156

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe