PubChemLite - Anthramycin (C16H17N3O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(C=C1)C(=O)N3C=C(CC3C(N2)O)/C=C/C(=O)N)O

InChI

InChI=1S/C16H17N3O4/c1-8-2-4-10-13(14(8)21)18-15(22)11-6-9(3-5-12(17)20)7-19(11)16(10)23/h2-5,7,11,15,18,21-22H,6H2,1H3,(H2,17,20)/b5-3+

InChIKey

VGQOVCHZGQWAOI-HWKANZROSA-N

Compound name

(E)-3-(4,6-dihydroxy-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]+	316.12920	173.5
[M+Na]+	338.11114	180.7
[M-H]-	314.11464	174.4
[M+NH4]+	333.15574	186.5
[M+K]+	354.08508	179.6
[M+H-H2O]+	298.11918	167.0
[M+HCOO]-	360.12012	186.5
[M+CH3COO]-	374.13577	205.4
[M+Na-2H]-	336.09659	172.6
[M]+	315.12137	167.8
[M]-	315.12247	167.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

316.12920

173.5

[M+Na]+

338.11114

180.7

[M-H]-

314.11464

174.4

[M+NH4]+

333.15574

186.5

[M+K]+

354.08508

179.6

[M+H-H2O]+

298.11918

167.0

[M+HCOO]-

360.12012

186.5

[M+CH3COO]-

374.13577

205.4

[M+Na-2H]-

336.09659

172.6

[M]+

315.12137

167.8

[M]-

315.12247

167.9

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

Anthramycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe