PubChemLite - Ikarugamycin (C29H38N2O4)

Structural Information

Molecular Formula

SMILES

CCC1C(CC2C1C=CC3C2CC/4C3C/C=C/C(=O)NCCCC5C(=O)/C(=C(\C=C4)/O)/C(=O)N5)C

InChI

InChI=1S/C29H38N2O4/c1-3-18-16(2)14-22-20(18)10-11-21-19-6-4-8-26(33)30-13-5-7-24-28(34)27(29(35)31-24)25(32)12-9-17(19)15-23(21)22/h4,8-12,16-24,32H,3,5-7,13-15H2,1-2H3,(H,30,33)(H,31,35)/b8-4+,12-9+,27-25-

InChIKey

GHXZHWYUSAWISC-BFVJYCBLSA-N

Compound name

(1Z,3E,18E)-11-ethyl-2-hydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.07,15.08,12]octacosa-1,3,13,18-tetraene-20,27,28-trione

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]+	479.29045	215.9
[M+Na]+	501.27239	219.2
[M-H]-	477.27589	214.6
[M+NH4]+	496.31699	226.1
[M+K]+	517.24633	212.6
[M+H-H2O]+	461.28043	214.9
[M+HCOO]-	523.28137	218.2
[M+CH3COO]-	537.29702	219.5
[M+Na-2H]-	499.25784	204.4
[M]+	478.28262	206.2
[M]-	478.28372	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.29045

215.9

[M+Na]+

501.27239

219.2

[M-H]-

477.27589

214.6

[M+NH4]+

496.31699

226.1

[M+K]+

517.24633

212.6

[M+H-H2O]+

461.28043

214.9

[M+HCOO]-

523.28137

218.2

[M+CH3COO]-

537.29702

219.5

[M+Na-2H]-

499.25784

204.4

[M]+

478.28262

206.2

[M]-

478.28372

206.2

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

Ikarugamycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe