PubChemLite - Kendall's compound g (C21H32O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3/t12-,13-,14-,15-,18+,19-,20-,21-/m0/s1

InChIKey

SYGWGHVTLUBCEM-SDYDLROXSA-N

Compound name

(3S,5S,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[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]+	365.23226	188.9
[M+Na]+	387.21420	193.4
[M-H]-	363.21770	188.9
[M+NH4]+	382.25880	209.8
[M+K]+	403.18814	188.0
[M+H-H2O]+	347.22224	184.7
[M+HCOO]-	409.22318	192.7
[M+CH3COO]-	423.23883	211.5
[M+Na-2H]-	385.19965	187.9
[M]+	364.22443	181.6
[M]-	364.22553	181.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.23226

188.9

[M+Na]+

387.21420

193.4

[M-H]-

363.21770

188.9

[M+NH4]+

382.25880

209.8

[M+K]+

403.18814

188.0

[M+H-H2O]+

347.22224

184.7

[M+HCOO]-

409.22318

192.7

[M+CH3COO]-

423.23883

211.5

[M+Na-2H]-

385.19965

187.9

[M]+

364.22443

181.6

[M]-

364.22553

181.6

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

Kendall's compound g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe