PubChemLite - Mitomycin derivative t 56 (C22H20Cl2N4O6)

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)OC)N4C(=O)C5=CC(=C(C=C5)Cl)Cl)N

InChI

InChI=1S/C22H20Cl2N4O6/c1-8-15(25)18(30)14-10(7-34-21(26)32)22(33-2)19-13(6-27(22)16(14)17(8)29)28(19)20(31)9-3-4-11(23)12(24)5-9/h3-5,10,13,19H,6-7,25H2,1-2H3,(H2,26,32)/t10-,13+,19+,22-,28?/m1/s1

InChIKey

KKYDDGPWFXRWOX-BVIAONOCSA-N

Compound name

[(4S,6S,7R,8S)-11-amino-5-(3,4-dichlorobenzoyl)-7-methoxy-12-methyl-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]+	507.08328	213.1
[M+Na]+	529.06522	225.1
[M-H]-	505.06872	219.4
[M+NH4]+	524.10982	221.9
[M+K]+	545.03916	217.4
[M+H-H2O]+	489.07326	210.3
[M+HCOO]-	551.07420	218.5
[M+CH3COO]-	565.08985	247.1
[M+Na-2H]-	527.05067	208.3
[M]+	506.07545	223.3
[M]-	506.07655	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.08328

213.1

[M+Na]+

529.06522

225.1

[M-H]-

505.06872

219.4

[M+NH4]+

524.10982

221.9

[M+K]+

545.03916

217.4

[M+H-H2O]+

489.07326

210.3

[M+HCOO]-

551.07420

218.5

[M+CH3COO]-

565.08985

247.1

[M+Na-2H]-

527.05067

208.3

[M]+

506.07545

223.3

[M]-

506.07655

223.3

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

Mitomycin derivative t 56

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe