PubChemLite - Px-867 (C27H33NO8)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1C[C@]2([C@@H](CCC2=O)C3=C1[C@]4([C@H](OC(=O)/C(=C\N5CCCC5)/C4=C(C3=O)O)COC)C)C

InChI

InChI=1S/C27H33NO8/c1-14(29)35-17-11-26(2)16(7-8-18(26)30)20-22(17)27(3)19(13-34-4)36-25(33)15(12-28-9-5-6-10-28)21(27)24(32)23(20)31/h12,16-17,19,32H,5-11,13H2,1-4H3/b15-12-/t16-,17+,19+,26-,27-/m0/s1

InChIKey

JUSZLIOETSSZJM-WQVKNQJISA-N

Compound name

[(3aR,6Z,9S,9aR,10R,11aS)-5-hydroxy-9-(methoxymethyl)-9a,11a-dimethyl-1,4,7-trioxo-6-(pyrrolidin-1-ylmethylidene)-2,3,3a,9,10,11-hexahydroindeno[4,5-h]isochromen-10-yl] 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]+	500.22788	214.6
[M+Na]+	522.20982	220.2
[M-H]-	498.21332	220.5
[M+NH4]+	517.25442	228.4
[M+K]+	538.18376	217.0
[M+H-H2O]+	482.21786	209.6
[M+HCOO]-	544.21880	220.2
[M+CH3COO]-	558.23445	241.9
[M+Na-2H]-	520.19527	209.3
[M]+	499.22005	215.5
[M]-	499.22115	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.22788

214.6

[M+Na]+

522.20982

220.2

[M-H]-

498.21332

220.5

[M+NH4]+

517.25442

228.4

[M+K]+

538.18376

217.0

[M+H-H2O]+

482.21786

209.6

[M+HCOO]-

544.21880

220.2

[M+CH3COO]-

558.23445

241.9

[M+Na-2H]-

520.19527

209.3

[M]+

499.22005

215.5

[M]-

499.22115

215.5

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

Px-867

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe