PubChemLite - Saframycin c (C29H33N3O9)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C2=C(C1=O)C[C@H]3[C@H]4C5=C([C@@H]([C@H](N4C)CN3[C@H]2CNC(=O)C(=O)C)OC)C(=O)C(=C(C5=O)OC)C)OC

InChI

InChI=1S/C29H33N3O9/c1-11-22(34)14-8-15-21-19-20(23(35)12(2)27(40-6)25(19)37)28(41-7)17(31(21)4)10-32(15)16(9-30-29(38)13(3)33)18(14)24(36)26(11)39-5/h15-17,21,28H,8-10H2,1-7H3,(H,30,38)/t15-,16-,17+,21-,28+/m0/s1

InChIKey

JIJFDUYXCLTCFT-FZLBTGRLSA-N

Compound name

2-oxo-N-[[(1R,2S,10R,13R,14S)-7,14,18-trimethoxy-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]propanamide

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]+	568.22898	231.2
[M+Na]+	590.21092	236.5
[M-H]-	566.21442	232.3
[M+NH4]+	585.25552	236.4
[M+K]+	606.18486	235.1
[M+H-H2O]+	550.21896	221.5
[M+HCOO]-	612.21990	234.0
[M+CH3COO]-	626.23555	271.9
[M+Na-2H]-	588.19637	226.7
[M]+	567.22115	237.1
[M]-	567.22225	237.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.22898

231.2

[M+Na]+

590.21092

236.5

[M-H]-

566.21442

232.3

[M+NH4]+

585.25552

236.4

[M+K]+

606.18486

235.1

[M+H-H2O]+

550.21896

221.5

[M+HCOO]-

612.21990

234.0

[M+CH3COO]-

626.23555

271.9

[M+Na-2H]-

588.19637

226.7

[M]+

567.22115

237.1

[M]-

567.22225

237.1

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

Saframycin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe