PubChemLite - 10429-07-9 (C26H36O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@H]4CCC5=O)C)C

InChI

InChI=1S/C26H36O4S/c1-17-4-7-20(8-5-17)31(28,29)30-19-12-14-25(2)18(16-19)6-9-21-22-10-11-24(27)26(22,3)15-13-23(21)25/h4-5,7-8,18-19,21-23H,6,9-16H2,1-3H3/t18-,19-,21-,22-,23-,25-,26-/m0/s1

InChIKey

HNTMKSKJRZRWKS-MWLOVLLCSA-N

Compound name

[(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate

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]+	445.24071	204.7
[M+Na]+	467.22265	213.5
[M+NH4]+	462.26725	216.1
[M+K]+	483.19659	202.5
[M-H]-	443.22615	207.9
[M+Na-2H]-	465.20810	208.8
[M]+	444.23288	207.6
[M]-	444.23398	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.24071

204.7

[M+Na]+

467.22265

213.5

[M+NH4]+

462.26725

216.1

[M+K]+

483.19659

202.5

[M-H]-

443.22615

207.9

[M+Na-2H]-

465.20810

208.8

[M]+

444.23288

207.6

[M]-

444.23398

207.6

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

10429-07-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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