PubChemLite - 21059-42-7 (C28H42O7)

Structural Information

Molecular Formula

SMILES

CCOC(=O)OC1CCC2(C(C1)CC(=O)C3C2CC(=O)C4(C3CCC4C(C)CCC(=O)OC)C)C

InChI

InChI=1S/C28H42O7/c1-6-34-26(32)35-18-11-12-27(3)17(13-18)14-22(29)25-20-9-8-19(16(2)7-10-24(31)33-5)28(20,4)23(30)15-21(25)27/h16-21,25H,6-15H2,1-5H3

InChIKey

ZVEMQMLASDHXDY-UHFFFAOYSA-N

Compound name

methyl 4-(3-ethoxycarbonyloxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

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]+	491.30034	217.4
[M+Na]+	513.28228	219.0
[M-H]-	489.28578	219.9
[M+NH4]+	508.32688	232.9
[M+K]+	529.25622	216.4
[M+H-H2O]+	473.29032	212.1
[M+HCOO]-	535.29126	221.9
[M+CH3COO]-	549.30691	242.7
[M+Na-2H]-	511.26773	211.4
[M]+	490.29251	217.4
[M]-	490.29361	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.30034

217.4

[M+Na]+

513.28228

219.0

[M-H]-

489.28578

219.9

[M+NH4]+

508.32688

232.9

[M+K]+

529.25622

216.4

[M+H-H2O]+

473.29032

212.1

[M+HCOO]-

535.29126

221.9

[M+CH3COO]-

549.30691

242.7

[M+Na-2H]-

511.26773

211.4

[M]+

490.29251

217.4

[M]-

490.29361

217.4

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

21059-42-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe