PubChemLite - (14r)-4,4,10,13,14-pentamethyl-17-[(1r)-1-methyl-3-(1-methylimidazol-2-yl)propyl]-2,3,5,6,7,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-ol (C30H48N2O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC1=NC=CN1C)C2CC[C@@]3(C2(CCC4=C3CCC5C4(CCC(C5(C)C)O)C)C)C

InChI

InChI=1S/C30H48N2O/c1-20(8-11-26-31-18-19-32(26)7)21-12-16-30(6)23-9-10-24-27(2,3)25(33)14-15-28(24,4)22(23)13-17-29(21,30)5/h18-21,24-25,33H,8-17H2,1-7H3/t20-,21?,24?,25?,28?,29?,30+/m1/s1

InChIKey

ISBKHZNCKMNSDC-RHOFYYGZSA-N

Compound name

(14R)-4,4,10,13,14-pentamethyl-17-[(2R)-4-(1-methylimidazol-2-yl)butan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-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]+	453.38396	216.9
[M+Na]+	475.36590	222.4
[M-H]-	451.36940	220.4
[M+NH4]+	470.41050	237.0
[M+K]+	491.33984	214.7
[M+H-H2O]+	435.37394	207.6
[M+HCOO]-	497.37488	221.2
[M+CH3COO]-	511.39053	222.8
[M+Na-2H]-	473.35135	210.7
[M]+	452.37613	212.8
[M]-	452.37723	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.38396

216.9

[M+Na]+

475.36590

222.4

[M-H]-

451.36940

220.4

[M+NH4]+

470.41050

237.0

[M+K]+

491.33984

214.7

[M+H-H2O]+

435.37394

207.6

[M+HCOO]-

497.37488

221.2

[M+CH3COO]-

511.39053

222.8

[M+Na-2H]-

473.35135

210.7

[M]+

452.37613

212.8

[M]-

452.37723

212.8

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

(14r)-4,4,10,13,14-pentamethyl-17-[(1r)-1-methyl-3-(1-methylimidazol-2-yl)propyl]-2,3,5,6,7,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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