PubChemLite - Colkhisin (C28H37N3O7)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=C2CC(=O)C(=CC=C2C3=C(C(=C(C=C3CC1)OC)OC)OC)CNCCCC[C@H](C(=O)O)N

InChI

InChI=1S/C28H37N3O7/c1-16(32)31-22-11-9-17-13-24(36-2)26(37-3)27(38-4)25(17)19-10-8-18(23(33)14-20(19)22)15-30-12-6-5-7-21(29)28(34)35/h8,10,13,21,30H,5-7,9,11-12,14-15,29H2,1-4H3,(H,31,32)(H,34,35)/t21-/m1/s1

InChIKey

NRUWROYMQPJMPZ-OAQYLSRUSA-N

Compound name

(2R)-6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,8-dihydro-5H-benzo[a]heptalen-10-yl)methylamino]-2-aminohexanoic acid

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]+	528.27038	226.2
[M+Na]+	550.25232	229.5
[M-H]-	526.25582	232.5
[M+NH4]+	545.29692	232.3
[M+K]+	566.22626	236.5
[M+H-H2O]+	510.26036	220.8
[M+HCOO]-	572.26130	240.2
[M+CH3COO]-	586.27695	254.5
[M+Na-2H]-	548.23777	222.6
[M]+	527.26255	226.9
[M]-	527.26365	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.27038

226.2

[M+Na]+

550.25232

229.5

[M-H]-

526.25582

232.5

[M+NH4]+

545.29692

232.3

[M+K]+

566.22626

236.5

[M+H-H2O]+

510.26036

220.8

[M+HCOO]-

572.26130

240.2

[M+CH3COO]-

586.27695

254.5

[M+Na-2H]-

548.23777

222.6

[M]+

527.26255

226.9

[M]-

527.26365

226.9

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

Colkhisin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe