13209-52-4 (C24H32O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)C

InChI

InChI=1S/C24H32O6/c1-13-9-18-17-6-5-15-10-16(26)7-8-22(15,3)21(17)19(27)11-23(18,4)24(13,29)20(28)12-30-14(2)25/h7-8,10,13,17-19,21,27,29H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21-,22+,23+,24+/m1/s1

InChIKey

QKTYVMYSLMOANV-GSTOSZRSSA-N

Compound name

[2-[(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-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]+	417.227156	197.9
[M+Na]+	439.209098	204.0
[M-H]-	415.212604	200.0
[M+NH4]+	434.253703	217.7
[M+K]+	455.183038	199.7
[M+H-H2O]+	399.217140	193.6
[M+HCOO]-	461.218081	204.5
[M+CH3COO]-	475.233731	224.6
[M+Na-2H]-	437.194546	196.8
[M]+	416.21933142	196.8
[M]-	416.22042858	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.227156

197.9

[M+Na]+

439.209098

204.0

[M-H]-

415.212604

200.0

[M+NH4]+

434.253703

217.7

[M+K]+

455.183038

199.7

[M+H-H2O]+

399.217140

193.6

[M+HCOO]-

461.218081

204.5

[M+CH3COO]-

475.233731

224.6

[M+Na-2H]-

437.194546

196.8

[M]+

416.21933142

196.8

[M]-

416.22042858

196.8

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

13209-52-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe