PubChemLite - Ivorine (C28H43NO5)

Structural Information

Molecular Formula

SMILES

CC\1C2C(CC/C1=C/C(=O)OCCNC)C3(CCC(C(C3CC2=O)(C)C)OC(=O)C=C(C)C)C

InChI

InChI=1S/C28H43NO5/c1-17(2)14-25(32)34-23-10-11-28(6)20-9-8-19(15-24(31)33-13-12-29-7)18(3)26(20)21(30)16-22(28)27(23,4)5/h14-15,18,20,22-23,26,29H,8-13,16H2,1-7H3/b19-15-

InChIKey

KQPMUAVPQFOWOM-CYVLTUHYSA-N

Compound name

[(7Z)-1,1,4a,8-tetramethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-2-yl] 3-methylbut-2-enoate

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]+	474.32140	213.2
[M+Na]+	496.30334	214.8
[M-H]-	472.30684	215.0
[M+NH4]+	491.34794	226.9
[M+K]+	512.27728	211.4
[M+H-H2O]+	456.31138	207.4
[M+HCOO]-	518.31232	219.9
[M+CH3COO]-	532.32797	244.4
[M+Na-2H]-	494.28879	207.8
[M]+	473.31357	211.1
[M]-	473.31467	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.32140

213.2

[M+Na]+

496.30334

214.8

[M-H]-

472.30684

215.0

[M+NH4]+

491.34794

226.9

[M+K]+

512.27728

211.4

[M+H-H2O]+

456.31138

207.4

[M+HCOO]-

518.31232

219.9

[M+CH3COO]-

532.32797

244.4

[M+Na-2H]-

494.28879

207.8

[M]+

473.31357

211.1

[M]-

473.31467

211.1

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

Ivorine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe