PubChemLite - Saframycin s (C28H31N3O9)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C2=C(C1=O)C[C@H]3[C@@H]4C5=C(C[C@@H](N4C)[C@@H](N3[C@H]2CNC(=O)C(=O)C)O)C(=O)C(=C(C5=O)OC)C)OC

InChI

InChI=1S/C28H31N3O9/c1-10-21(33)13-7-15-20-19-14(22(34)11(2)26(40-6)24(19)36)8-16(30(20)4)28(38)31(15)17(9-29-27(37)12(3)32)18(13)23(35)25(10)39-5/h15-17,20,28,38H,7-9H2,1-6H3,(H,29,37)/t15-,16+,17-,20+,28-/m0/s1

InChIKey

FKBKETJRCKZDAM-SDBDLDFRSA-N

Compound name

N-[[(1S,2S,10R,12S,13R)-12-hydroxy-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]+	554.21333	229.3
[M+Na]+	576.19527	237.9
[M+NH4]+	571.23987	231.3
[M+K]+	592.16921	234.8
[M-H]-	552.19877	227.3
[M+Na-2H]-	574.18072	222.0
[M]+	553.20550	229.3
[M]-	553.20660	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.21333

229.3

[M+Na]+

576.19527

237.9

[M+NH4]+

571.23987

231.3

[M+K]+

592.16921

234.8

[M-H]-

552.19877

227.3

[M+Na-2H]-

574.18072

222.0

[M]+

553.20550

229.3

[M]-

553.20660

229.3

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

Saframycin s

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe