PubChemLite - Saframycin d (C28H31N3O9)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C([C@H]3[C@@H]4CC5=C([C@@H](N4C[C@@H](C2=O)N3C)CNC(=O)C(=O)C)C(=O)C(=C(C5=O)C)OC)C(=C1OC)O)O

InChI

InChI=1S/C28H31N3O9/c1-10-21(33)13-7-14-20-18-19(22(34)11(2)27(40-6)25(18)37)23(35)16(30(20)4)9-31(14)15(8-29-28(38)12(3)32)17(13)24(36)26(10)39-5/h14-16,20,34,37H,7-9H2,1-6H3,(H,29,38)/t14-,15-,16-,20+/m0/s1

InChIKey

JRGSNFZUTBSLSG-ZKNHNOBHSA-N

Compound name

N-[[(1S,2S,10R,13S)-16,19-dihydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,14-trioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),16,18-pentaen-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	230.9
[M+Na]+	576.19527	239.9
[M+NH4]+	571.23987	232.9
[M+K]+	592.16921	236.8
[M-H]-	552.19877	229.0
[M+Na-2H]-	574.18072	223.9
[M]+	553.20550	231.0
[M]-	553.20660	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.21333

230.9

[M+Na]+

576.19527

239.9

[M+NH4]+

571.23987

232.9

[M+K]+

592.16921

236.8

[M-H]-

552.19877

229.0

[M+Na-2H]-

574.18072

223.9

[M]+

553.20550

231.0

[M]-

553.20660

231.0

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

Saframycin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe