PubChemLite - (10r,13r,14s,17r)-17-[(e,4s)-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13,14-trimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-one (C30H48O)

Structural Information

Molecular Formula

SMILES

CC[C@H](/C=C/C(C)[C@H]1CC[C@@]2([C@@]1(CCC3C2CCC4=CC(=O)CC[C@]34C)C)C)C(C)C

InChI

InChI=1S/C30H48O/c1-8-22(20(2)3)10-9-21(4)25-14-17-30(7)27-12-11-23-19-24(31)13-16-28(23,5)26(27)15-18-29(25,30)6/h9-10,19-22,25-27H,8,11-18H2,1-7H3/b10-9+/t21?,22-,25-,26?,27?,28+,29-,30+/m1/s1

InChIKey

JPNPQGRQWDYFJU-RRKRBZLQSA-N

Compound name

(10R,13R,14S,17R)-17-[(E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13,14-trimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[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]+	425.37778	213.2
[M+Na]+	447.35972	214.9
[M-H]-	423.36322	215.6
[M+NH4]+	442.40432	233.6
[M+K]+	463.33366	208.0
[M+H-H2O]+	407.36776	206.4
[M+HCOO]-	469.36870	217.2
[M+CH3COO]-	483.38435	234.8
[M+Na-2H]-	445.34517	206.2
[M]+	424.36995	207.1
[M]-	424.37105	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.37778

213.2

[M+Na]+

447.35972

214.9

[M-H]-

423.36322

215.6

[M+NH4]+

442.40432

233.6

[M+K]+

463.33366

208.0

[M+H-H2O]+

407.36776

206.4

[M+HCOO]-

469.36870

217.2

[M+CH3COO]-

483.38435

234.8

[M+Na-2H]-

445.34517

206.2

[M]+

424.36995

207.1

[M]-

424.37105

207.1

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

(10r,13r,14s,17r)-17-[(e,4s)-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13,14-trimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe