PubChemLite - Saframycin b (C28H31N3O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C2=C(C1=O)C[C@@H]3CN4[C@H]([C@H]2N3C)CC5=C([C@@H]4CNC(=O)C(=O)C)C(=O)C(=C(C5=O)C)OC)OC

InChI

InChI=1S/C28H31N3O8/c1-11-22(33)15-7-14-10-31-17(21(30(14)4)20(15)25(36)27(11)39-6)8-16-19(18(31)9-29-28(37)13(3)32)24(35)26(38-5)12(2)23(16)34/h14,17-18,21H,7-10H2,1-6H3,(H,29,37)/t14-,17+,18+,21-/m1/s1

InChIKey

KOHPLTGVBZMVDW-BBTHKVSRSA-N

Compound name

N-[[(1S,2S,10R,13R)-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide

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]+	538.21838	226.5
[M+Na]+	560.20032	235.9
[M+NH4]+	555.24492	229.5
[M+K]+	576.17426	231.7
[M-H]-	536.20382	225.5
[M+Na-2H]-	558.18577	220.4
[M]+	537.21055	227.0
[M]-	537.21165	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.21838

226.5

[M+Na]+

560.20032

235.9

[M+NH4]+

555.24492

229.5

[M+K]+

576.17426

231.7

[M-H]-

536.20382

225.5

[M+Na-2H]-

558.18577

220.4

[M]+

537.21055

227.0

[M]-

537.21165

227.0

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

Saframycin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe