PubChemLite - Ilicicolin h (C27H31NO4)

Structural Information

Molecular Formula

SMILES

C/C=C/[C@@H]1[C@H]2C[C@H](CC[C@@H]2C(=C[C@H]1C(=O)C3=C(C(=CNC3=O)C4=CC=C(C=C4)O)O)C)C

InChI

InChI=1S/C27H31NO4/c1-4-5-20-21-12-15(2)6-11-19(21)16(3)13-22(20)25(30)24-26(31)23(14-28-27(24)32)17-7-9-18(29)10-8-17/h4-5,7-10,13-15,19-22,29H,6,11-12H2,1-3H3,(H2,28,31,32)/b5-4+/t15-,19+,20+,21-,22+/m0/s1

InChIKey

BYVVOONSAAQMKI-RFKCMYLBSA-N

Compound name

3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one

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]+	434.23258	208.8
[M+Na]+	456.21452	222.2
[M+NH4]+	451.25912	214.4
[M+K]+	472.18846	214.6
[M-H]-	432.21802	213.1
[M+Na-2H]-	454.19997	212.6
[M]+	433.22475	211.8
[M]-	433.22585	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.23258

208.8

[M+Na]+

456.21452

222.2

[M+NH4]+

451.25912

214.4

[M+K]+

472.18846

214.6

[M-H]-

432.21802

213.1

[M+Na-2H]-

454.19997

212.6

[M]+

433.22475

211.8

[M]-

433.22585

211.8

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

Ilicicolin h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe