PubChemLite - Amphibine h (C33H43N5O6)

Structural Information

Molecular Formula

SMILES

CC(C)C(C(=O)N1CCC2C1C(=O)NC(C(=O)N/C=C/C3=C(C=CC(=C3)O2)OC)CC4=CC=CC=C4)NC(=O)C(C)N(C)C

InChI

InChI=1S/C33H43N5O6/c1-20(2)28(36-30(39)21(3)37(4)5)33(42)38-17-15-27-29(38)32(41)35-25(18-22-10-8-7-9-11-22)31(40)34-16-14-23-19-24(44-27)12-13-26(23)43-6/h7-14,16,19-21,25,27-29H,15,17-18H2,1-6H3,(H,34,40)(H,35,41)(H,36,39)/b16-14+

InChIKey

KLYKBXVHBJWDJF-JQIJEIRASA-N

Compound name

N-[1-[(13E)-10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)propanamide

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]+	606.32863	242.2
[M+Na]+	628.31057	240.5
[M-H]-	604.31407	241.9
[M+NH4]+	623.35517	238.4
[M+K]+	644.28451	240.0
[M+H-H2O]+	588.31861	236.4
[M+HCOO]-	650.31955	245.2
[M+CH3COO]-	664.33520	264.3
[M+Na-2H]-	626.29602	234.2
[M]+	605.32080	238.9
[M]-	605.32190	238.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.32863

242.2

[M+Na]+

628.31057

240.5

[M-H]-

604.31407

241.9

[M+NH4]+

623.35517

238.4

[M+K]+

644.28451

240.0

[M+H-H2O]+

588.31861

236.4

[M+HCOO]-

650.31955

245.2

[M+CH3COO]-

664.33520

264.3

[M+Na-2H]-

626.29602

234.2

[M]+

605.32080

238.9

[M]-

605.32190

238.9

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

Amphibine h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe