PubChemLite - 2668-75-9 (C23H28O4)

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)OC(=O)C

InChI

InChI=1S/C23H28O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h5-7,10,13,18-20H,8-9,11-12H2,1-4H3/t18-,19+,20+,21+,22+,23+/m1/s1

InChIKey

QXTWZEGENLVVRE-KOORYGTMSA-N

Compound name

[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate

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]+	369.20604	189.1
[M+Na]+	391.18798	198.3
[M+NH4]+	386.23258	201.2
[M+K]+	407.16192	188.1
[M-H]-	367.19148	190.5
[M+Na-2H]-	389.17343	193.1
[M]+	368.19821	191.1
[M]-	368.19931	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.20604

189.1

[M+Na]+

391.18798

198.3

[M+NH4]+

386.23258

201.2

[M+K]+

407.16192

188.1

[M-H]-

367.19148

190.5

[M+Na-2H]-

389.17343

193.1

[M]+

368.19821

191.1

[M]-

368.19931

191.1

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

2668-75-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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