PubChemLite - 91160-86-0 (C25H31BrO8)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Br)O)C)OC(=O)C)O

InChI

InChI=1S/C25H31BrO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-,25+/m0/s1

InChIKey

WGPYAPDFYOSTJP-RBWIMXSLSA-N

Compound name

[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-16-acetyloxy-9-bromo-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[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]+	539.12752	211.5
[M+Na]+	561.10946	219.5
[M-H]-	537.11296	215.5
[M+NH4]+	556.15406	231.0
[M+K]+	577.08340	210.1
[M+H-H2O]+	521.11750	214.3
[M+HCOO]-	583.11844	215.4
[M+CH3COO]-	597.13409	237.7
[M+Na-2H]-	559.09491	212.5
[M]+	538.11969	231.3
[M]-	538.12079	231.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.12752

211.5

[M+Na]+

561.10946

219.5

[M-H]-

537.11296

215.5

[M+NH4]+

556.15406

231.0

[M+K]+

577.08340

210.1

[M+H-H2O]+

521.11750

214.3

[M+HCOO]-

583.11844

215.4

[M+CH3COO]-

597.13409

237.7

[M+Na-2H]-

559.09491

212.5

[M]+

538.11969

231.3

[M]-

538.12079

231.3

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

91160-86-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe