PubChemLite - Anthramycin methyl ether (C17H19N3O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(C=C1)C(=O)N3C=C(C[C@H]3[C@H](N2)OC)/C=C/C(=O)N)O

InChI

InChI=1S/C17H19N3O4/c1-9-3-5-11-14(15(9)22)19-16(24-2)12-7-10(4-6-13(18)21)8-20(12)17(11)23/h3-6,8,12,16,19,22H,7H2,1-2H3,(H2,18,21)/b6-4+/t12-,16+/m0/s1

InChIKey

YRMCBQLZVBXOSJ-PCFSSPOYSA-N

Compound name

(E)-3-[(6R,6aS)-4-hydroxy-6-methoxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enamide

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]+	330.14482	177.0
[M+Na]+	352.12676	184.2
[M-H]-	328.13026	178.9
[M+NH4]+	347.17136	190.1
[M+K]+	368.10070	183.5
[M+H-H2O]+	312.13480	170.1
[M+HCOO]-	374.13574	191.1
[M+CH3COO]-	388.15139	210.1
[M+Na-2H]-	350.11221	176.1
[M]+	329.13699	173.3
[M]-	329.13809	173.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

330.14482

177.0

[M+Na]+

352.12676

184.2

[M-H]-

328.13026

178.9

[M+NH4]+

347.17136

190.1

[M+K]+

368.10070

183.5

[M+H-H2O]+

312.13480

170.1

[M+HCOO]-

374.13574

191.1

[M+CH3COO]-

388.15139

210.1

[M+Na-2H]-

350.11221

176.1

[M]+

329.13699

173.3

[M]-

329.13809

173.3

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

Anthramycin methyl ether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe