PubChemLite - 66212-25-7 (C21H26O3)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)C=C[C@]34C)C)O

InChI

InChI=1S/C21H26O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4-6,9,12,16-18,24H,7-8,10-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1

InChIKey

PJERKBARHKFJRD-CEGNMAFCSA-N

Compound name

(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-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]+	327.19548	179.2
[M+Na]+	349.17742	187.0
[M-H]-	325.18092	183.3
[M+NH4]+	344.22202	203.3
[M+K]+	365.15136	181.1
[M+H-H2O]+	309.18546	173.3
[M+HCOO]-	371.18640	190.5
[M+CH3COO]-	385.20205	189.2
[M+Na-2H]-	347.16287	181.4
[M]+	326.18765	176.1
[M]-	326.18875	176.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.19548

179.2

[M+Na]+

349.17742

187.0

[M-H]-

325.18092

183.3

[M+NH4]+

344.22202

203.3

[M+K]+

365.15136

181.1

[M+H-H2O]+

309.18546

173.3

[M+HCOO]-

371.18640

190.5

[M+CH3COO]-

385.20205

189.2

[M+Na-2H]-

347.16287

181.4

[M]+

326.18765

176.1

[M]-

326.18875

176.1

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

66212-25-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe