9-epimitomycin d (C15H18N4O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)O)N4C)N

InChI

InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23)13-7(18(13)2)3-19(15)10(8)11(5)20/h6-7,13,23H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-,18?/m1/s1

InChIKey

JHIATKDBEBOOCO-NTMSUYENSA-N

Compound name

[(4S,6S,7R,8S)-11-amino-7-hydroxy-5,12-dimethyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate

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]+	335.13500	177.7
[M+Na]+	357.11694	190.0
[M-H]-	333.12044	180.8
[M+NH4]+	352.16154	191.6
[M+K]+	373.09088	183.2
[M+H-H2O]+	317.12498	174.8
[M+HCOO]-	379.12592	192.2
[M+CH3COO]-	393.14157	218.4
[M+Na-2H]-	355.10239	176.8
[M]+	334.12717	182.5
[M]-	334.12827	182.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.13500

177.7

[M+Na]+

357.11694

190.0

[M-H]-

333.12044

180.8

[M+NH4]+

352.16154

191.6

[M+K]+

373.09088

183.2

[M+H-H2O]+

317.12498

174.8

[M+HCOO]-

379.12592

192.2

[M+CH3COO]-

393.14157

218.4

[M+Na-2H]-

355.10239

176.8

[M]+

334.12717

182.5

[M]-

334.12827

182.5

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

9-epimitomycin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe