PubChemLite - 85847-53-6 (C22H29IO4)

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)C=C4)C)O)C)(C(=O)CI)O

InChI

InChI=1S/C22H29IO4/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/h4,6,9,12,14-15,17,19,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1

InChIKey

LDBUILOJAGAESF-PJHHCJLFSA-N

Compound name

(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-iodoacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-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]+	485.11833	187.7
[M+Na]+	507.10027	187.8
[M-H]-	483.10377	183.1
[M+NH4]+	502.14487	204.3
[M+K]+	523.07421	188.0
[M+H-H2O]+	467.10831	179.5
[M+HCOO]-	529.10925	191.2
[M+CH3COO]-	543.12490	223.6
[M+Na-2H]-	505.08572	176.9
[M]+	484.11050	181.8
[M]-	484.11160	181.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.11833

187.7

[M+Na]+

507.10027

187.8

[M-H]-

483.10377

183.1

[M+NH4]+

502.14487

204.3

[M+K]+

523.07421

188.0

[M+H-H2O]+

467.10831

179.5

[M+HCOO]-

529.10925

191.2

[M+CH3COO]-

543.12490

223.6

[M+Na-2H]-

505.08572

176.9

[M]+

484.11050

181.8

[M]-

484.11160

181.8

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

85847-53-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe