PubChemLite - Protoasukamycin (C31H34N2O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)/C=C/C=C/C=C/C(=O)NC2=C(C=CC(=C2)/C=C/C=C/C=C/C(=O)NC3=C(CCC3=O)O)O

InChI

InChI=1S/C31H34N2O5/c34-26-19-18-24(15-7-2-4-11-17-30(38)33-31-27(35)20-21-28(31)36)22-25(26)32-29(37)16-10-3-1-6-12-23-13-8-5-9-14-23/h1-4,6-7,10-12,15-19,22-23,34-35H,5,8-9,13-14,20-21H2,(H,32,37)(H,33,38)/b3-1+,4-2+,12-6+,15-7+,16-10+,17-11+

InChIKey

VBCLNKLOMFDNGC-JMAMMSEDSA-N

Compound name

(2E,4E,6E)-7-cyclohexyl-N-[2-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]phenyl]hepta-2,4,6-trienamide

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]+	515.25405	228.5
[M+Na]+	537.23599	227.3
[M-H]-	513.23949	232.8
[M+NH4]+	532.28059	233.4
[M+K]+	553.20993	217.9
[M+H-H2O]+	497.24403	219.0
[M+HCOO]-	559.24497	243.0
[M+CH3COO]-	573.26062	241.7
[M+Na-2H]-	535.22144	219.7
[M]+	514.24622	221.2
[M]-	514.24732	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.25405

228.5

[M+Na]+

537.23599

227.3

[M-H]-

513.23949

232.8

[M+NH4]+

532.28059

233.4

[M+K]+

553.20993

217.9

[M+H-H2O]+

497.24403

219.0

[M+HCOO]-

559.24497

243.0

[M+CH3COO]-

573.26062

241.7

[M+Na-2H]-

535.22144

219.7

[M]+

514.24622

221.2

[M]-

514.24732

221.2

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

Protoasukamycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe