PubChemLite - (3beta,5beta,15alpha,16alpha)-15,16-dihydro-3,5-dihydroxy-3'h-cycloprop[15,16]androsta-6,15-dien-17-one (C20H28O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C[C@]1(C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3[C@@H]5C[C@@H]5C4=O)C)O)O

InChI

InChI=1S/C20H28O3/c1-18-6-5-15-12(16(18)13-9-14(13)17(18)22)4-8-20(23)10-11(21)3-7-19(15,20)2/h4,8,11-16,21,23H,3,5-7,9-10H2,1-2H3/t11-,12+,13+,14-,15-,16+,18-,19+,20-/m0/s1

InChIKey

IYCDFUCBUZDDIU-MBYPHNFESA-N

Compound name

(1R,2S,3S,5S,7S,10S,11R,14S,16R)-14,16-dihydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-en-6-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]+	317.21114	178.6
[M+Na]+	339.19308	187.5
[M-H]-	315.19658	182.2
[M+NH4]+	334.23768	198.3
[M+K]+	355.16702	181.7
[M+H-H2O]+	299.20112	174.2
[M+HCOO]-	361.20206	184.5
[M+CH3COO]-	375.21771	187.4
[M+Na-2H]-	337.17853	180.7
[M]+	316.20331	176.5
[M]-	316.20441	176.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.21114

178.6

[M+Na]+

339.19308

187.5

[M-H]-

315.19658

182.2

[M+NH4]+

334.23768

198.3

[M+K]+

355.16702

181.7

[M+H-H2O]+

299.20112

174.2

[M+HCOO]-

361.20206

184.5

[M+CH3COO]-

375.21771

187.4

[M+Na-2H]-

337.17853

180.7

[M]+

316.20331

176.5

[M]-

316.20441

176.5

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

(3beta,5beta,15alpha,16alpha)-15,16-dihydro-3,5-dihydroxy-3'h-cycloprop[15,16]androsta-6,15-dien-17-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe