PubChemLite - Saptomycin d (C35H37NO9)

Structural Information

Molecular Formula

SMILES

C/C=C/C1C(O1)(C)C2=CC(=O)C3=C(O2)C4=C(C=C3C)C(=O)C5=C(C4=O)C(=C(C=C5)C6CC(C(C(O6)C)OC(=O)C)(C)N(C)C)O

InChI

InChI=1S/C35H37NO9/c1-9-10-24-35(6,45-24)25-14-22(38)26-16(2)13-21-28(32(26)44-25)31(41)27-20(29(21)39)12-11-19(30(27)40)23-15-34(5,36(7)8)33(17(3)42-23)43-18(4)37/h9-14,17,23-24,33,40H,15H2,1-8H3/b10-9+

InChIKey

SEVRUPDCFLLSBX-MDZDMXLPSA-N

Compound name

[4-(dimethylamino)-6-[11-hydroxy-5-methyl-2-[2-methyl-3-[(E)-prop-1-enyl]oxiran-2-yl]-4,7,12-trioxonaphtho[2,3-h]chromen-10-yl]-2,4-dimethyloxan-3-yl] acetate

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]+	616.25408	243.1
[M+Na]+	638.23602	258.4
[M+NH4]+	633.28062	250.4
[M+K]+	654.20996	250.8
[M-H]-	614.23952	258.9
[M+Na-2H]-	636.22147	247.7
[M]+	615.24625	251.4
[M]-	615.24735	251.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

616.25408

243.1

[M+Na]+

638.23602

258.4

[M+NH4]+

633.28062

250.4

[M+K]+

654.20996

250.8

[M-H]-

614.23952

258.9

[M+Na-2H]-

636.22147

247.7

[M]+

615.24625

251.4

[M]-

615.24735

251.4

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

Saptomycin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe