Chembl484660 (C30H48O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CC/C=C(\C)/CO)[C@H]1CC[C@@]2([C@@]1(CC(=O)C3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C

InChI

InChI=1S/C30H48O3/c1-19(18-31)9-8-10-20(2)21-13-16-29(6)22-11-12-24-27(3,4)25(33)14-15-28(24,5)26(22)23(32)17-30(21,29)7/h9,20-21,24-25,31,33H,8,10-18H2,1-7H3/b19-9+/t20-,21-,24+,25+,28+,29+,30-/m1/s1

InChIKey

NMCAFQWJQYPXBS-HEYXRKOXSA-N

Compound name

(3S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-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]+	457.367626	215.3
[M+Na]+	479.349568	219.3
[M-H]-	455.353074	215.9
[M+NH4]+	474.394173	235.6
[M+K]+	495.323508	212.3
[M+H-H2O]+	439.357610	210.5
[M+HCOO]-	501.358551	217.6
[M+CH3COO]-	515.374201	235.9
[M+Na-2H]-	477.335016	210.3
[M]+	456.35980142	211.1
[M]-	456.36089858	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.367626

215.3

[M+Na]+

479.349568

219.3

[M-H]-

455.353074

215.9

[M+NH4]+

474.394173

235.6

[M+K]+

495.323508

212.3

[M+H-H2O]+

439.357610

210.5

[M+HCOO]-

501.358551

217.6

[M+CH3COO]-

515.374201

235.9

[M+Na-2H]-

477.335016

210.3

[M]+

456.35980142

211.1

[M]-

456.36089858

211.1

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

Chembl484660

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe