PubChemLite - Chembl460337 (C30H48O2)

Structural Information

Molecular Formula

SMILES

C[C@H](C[C@H](C=C(C)C)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C

InChI

InChI=1S/C30H48O2/c1-19(2)17-21(31)18-20(3)22-11-15-30(8)24-9-10-25-27(4,5)26(32)13-14-28(25,6)23(24)12-16-29(22,30)7/h17,20-22,25,31H,9-16,18H2,1-8H3/t20-,21+,22-,25+,28-,29-,30+/m1/s1

InChIKey

YRFHDUFXTPQAJY-LCSKREJOSA-N

Compound name

(5R,10S,13R,14R,17R)-17-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[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]+	441.37270	212.4
[M+Na]+	463.35464	215.8
[M-H]-	439.35814	214.2
[M+NH4]+	458.39924	233.7
[M+K]+	479.32858	209.3
[M+H-H2O]+	423.36268	207.1
[M+HCOO]-	485.36362	215.1
[M+CH3COO]-	499.37927	235.6
[M+Na-2H]-	461.34009	206.6
[M]+	440.36487	207.3
[M]-	440.36597	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.37270

212.4

[M+Na]+

463.35464

215.8

[M-H]-

439.35814

214.2

[M+NH4]+

458.39924

233.7

[M+K]+

479.32858

209.3

[M+H-H2O]+

423.36268

207.1

[M+HCOO]-

485.36362

215.1

[M+CH3COO]-

499.37927

235.6

[M+Na-2H]-

461.34009

206.6

[M]+

440.36487

207.3

[M]-

440.36597

207.3

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

Chembl460337

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe