PubChemLite - 21170-34-3 (C27H33BrO5S)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)C4=CC=C(C=C4)Br)CCC5=CC(=O)CC[C@]35C

InChI

InChI=1S/C27H33BrO5S/c1-26-13-11-19(29)15-17(26)3-8-21-22-9-10-24(27(22,2)14-12-23(21)26)25(30)16-33-34(31,32)20-6-4-18(28)5-7-20/h4-7,15,21-24H,3,8-14,16H2,1-2H3/t21-,22-,23-,24+,26-,27-/m0/s1

InChIKey

ZQNARVKYKGBJES-YNHSGCSHSA-N

Compound name

[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-bromobenzenesulfonate

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]+	549.13048	208.9
[M+Na]+	571.11242	208.0
[M+NH4]+	566.15702	214.9
[M+K]+	587.08636	204.9
[M-H]-	547.11592	209.5
[M+Na-2H]-	569.09787	209.9
[M]+	548.12265	208.4
[M]-	548.12375	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.13048

208.9

[M+Na]+

571.11242

208.0

[M+NH4]+

566.15702

214.9

[M+K]+

587.08636

204.9

[M-H]-

547.11592

209.5

[M+Na-2H]-

569.09787

209.9

[M]+

548.12265

208.4

[M]-

548.12375

208.4

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

21170-34-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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