7780-63-4 (C25H32O6)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC=C3[C@H]2CCC4=CC(=O)CC[C@@]43C)C)OC(=O)C

InChI

InChI=1S/C25H32O6/c1-15(26)30-14-22(29)25(31-16(2)27)12-9-21-19-6-5-17-13-18(28)7-10-23(17,3)20(19)8-11-24(21,25)4/h8,13,19,21H,5-7,9-12,14H2,1-4H3/t19-,21+,23+,24+,25+/m1/s1

InChIKey

LLGOOEUGJKRNNG-NTEVEYFYSA-N

Compound name

[2-[(8S,10S,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 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]+	429.227156	201.9
[M+Na]+	451.209098	206.5
[M-H]-	427.212604	205.7
[M+NH4]+	446.253703	221.7
[M+K]+	467.183038	203.3
[M+H-H2O]+	411.217140	196.2
[M+HCOO]-	473.218081	210.4
[M+CH3COO]-	487.233731	228.6
[M+Na-2H]-	449.194546	200.8
[M]+	428.21933142	202.1
[M]-	428.22042858	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.227156

201.9

[M+Na]+

451.209098

206.5

[M-H]-

427.212604

205.7

[M+NH4]+

446.253703

221.7

[M+K]+

467.183038

203.3

[M+H-H2O]+

411.217140

196.2

[M+HCOO]-

473.218081

210.4

[M+CH3COO]-

487.233731

228.6

[M+Na-2H]-

449.194546

200.8

[M]+

428.21933142

202.1

[M]-

428.22042858

202.1

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

7780-63-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe