Ns00055309 (C25H32O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)OCC(=O)C1(C(CC2C1(CC=C3C2CCC4=CC(=O)C=CC43C)C)C)O

InChI

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

InChIKey

DADGESXUBSRHSL-UHFFFAOYSA-N

Compound name

ethyl [2-(17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] carbonate

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	202.2
[M+Na]+	451.209098	208.3
[M-H]-	427.212604	205.5
[M+NH4]+	446.253703	221.9
[M+K]+	467.183038	204.3
[M+H-H2O]+	411.217140	196.6
[M+HCOO]-	473.218081	211.4
[M+CH3COO]-	487.233731	227.1
[M+Na-2H]-	449.194546	202.2
[M]+	428.21933142	203.9
[M]-	428.22042858	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.227156

202.2

[M+Na]+

451.209098

208.3

[M-H]-

427.212604

205.5

[M+NH4]+

446.253703

221.9

[M+K]+

467.183038

204.3

[M+H-H2O]+

411.217140

196.6

[M+HCOO]-

473.218081

211.4

[M+CH3COO]-

487.233731

227.1

[M+Na-2H]-

449.194546

202.2

[M]+

428.21933142

203.9

[M]-

428.22042858

203.9

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

Ns00055309

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe