PubChemLite - 1625-39-4 (C22H32O5)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)(C(=O)CO)O

InChI

InChI=1S/C22H32O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h9,12,14-15,17,19,23,25,27H,4-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1

InChIKey

FQWLSWNUHFREIQ-PJHHCJLFSA-N

Compound name

(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-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]+	377.23226	190.7
[M+Na]+	399.21420	196.5
[M-H]-	375.21770	191.3
[M+NH4]+	394.25880	211.5
[M+K]+	415.18814	191.0
[M+H-H2O]+	359.22224	186.6
[M+HCOO]-	421.22318	195.6
[M+CH3COO]-	435.23883	215.3
[M+Na-2H]-	397.19965	189.8
[M]+	376.22443	185.6
[M]-	376.22553	185.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.23226

190.7

[M+Na]+

399.21420

196.5

[M-H]-

375.21770

191.3

[M+NH4]+

394.25880

211.5

[M+K]+

415.18814

191.0

[M+H-H2O]+

359.22224

186.6

[M+HCOO]-

421.22318

195.6

[M+CH3COO]-

435.23883

215.3

[M+Na-2H]-

397.19965

189.8

[M]+

376.22443

185.6

[M]-

376.22553

185.6

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

1625-39-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe