N6-phenylmitomycin c (C21H22N4O5)

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)N4)NC5=CC=CC=C5

InChI

InChI=1S/C21H22N4O5/c1-10-15(23-11-6-4-3-5-7-11)18(27)14-12(9-30-20(22)28)21(29-2)19-13(24-19)8-25(21)16(14)17(10)26/h3-7,12-13,19,23-24H,8-9H2,1-2H3,(H2,22,28)/t12-,13+,19+,21-/m1/s1

InChIKey

DGUOEMCUTWLIGZ-YDBSYXHISA-N

Compound name

[(4S,6S,7R,8S)-11-anilino-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]+	411.166306	194.4
[M+Na]+	433.148248	204.4
[M-H]-	409.151754	200.4
[M+NH4]+	428.192853	204.9
[M+K]+	449.122188	197.3
[M+H-H2O]+	393.156290	189.5
[M+HCOO]-	455.157231	209.4
[M+CH3COO]-	469.172881	203.1
[M+Na-2H]-	431.133696	194.3
[M]+	410.15848142	199.4
[M]-	410.15957858	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.166306

194.4

[M+Na]+

433.148248

204.4

[M-H]-

409.151754

200.4

[M+NH4]+

428.192853

204.9

[M+K]+

449.122188

197.3

[M+H-H2O]+

393.156290

189.5

[M+HCOO]-

455.157231

209.4

[M+CH3COO]-

469.172881

203.1

[M+Na-2H]-

431.133696

194.3

[M]+

410.15848142

199.4

[M]-

410.15957858

199.4

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

N6-phenylmitomycin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe