PubChemLite - Nothramicin (C30H37NO11)

Structural Information

Molecular Formula

SMILES

CC1C(C(CC(O1)OC2C(C(C(C3=CC4=C(C(=C23)O)C(=O)C5=C(C=CC(=C5C4=O)OC)O)O)(C)O)OC)(C)N(C)C)O

InChI

InChI=1S/C30H37NO11/c1-12-26(36)29(2,31(4)5)11-17(41-12)42-25-19-14(27(37)30(3,38)28(25)40-7)10-13-18(23(19)34)24(35)20-15(32)8-9-16(39-6)21(20)22(13)33/h8-10,12,17,25-28,32,34,36-38H,11H2,1-7H3

InChIKey

XXHMZNPASHQZPM-UHFFFAOYSA-N

Compound name

7-[4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,6,9,10-tetrahydroxy-1,8-dimethoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione

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]+	588.24391	235.0
[M+Na]+	610.22585	240.8
[M-H]-	586.22935	239.1
[M+NH4]+	605.27045	241.1
[M+K]+	626.19979	243.2
[M+H-H2O]+	570.23389	226.6
[M+HCOO]-	632.23483	237.3
[M+CH3COO]-	646.25048	266.3
[M+Na-2H]-	608.21130	258.2
[M]+	587.23608	240.9
[M]-	587.23718	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.24391

235.0

[M+Na]+

610.22585

240.8

[M-H]-

586.22935

239.1

[M+NH4]+

605.27045

241.1

[M+K]+

626.19979

243.2

[M+H-H2O]+

570.23389

226.6

[M+HCOO]-

632.23483

237.3

[M+CH3COO]-

646.25048

266.3

[M+Na-2H]-

608.21130

258.2

[M]+

587.23608

240.9

[M]-

587.23718

240.9

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

Nothramicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe