PubChemLite - N,n-dimethylpradimicin e (C40H44N2O18)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NCC(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)OC7C(C(C(CO7)O)O)O)N(C)C

InChI

InChI=1S/C40H44N2O18/c1-12-6-18-25(32(51)22(12)38(55)41-10-21(45)46)24-16(9-17-26(33(24)52)29(48)15-7-14(56-5)8-19(43)23(15)28(17)47)30(49)36(18)59-40-35(54)37(27(42(3)4)13(2)58-40)60-39-34(53)31(50)20(44)11-57-39/h6-9,13,20,27,30-31,34-37,39-40,43-44,49-54H,10-11H2,1-5H3,(H,41,55)(H,45,46)

InChIKey

UKUPYHQDSAALDA-UHFFFAOYSA-N

Compound name

2-[[5-[5-(dimethylamino)-3-hydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid

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]+	841.26618	283.8
[M+Na]+	863.24812	287.1
[M-H]-	839.25162	282.9
[M+NH4]+	858.29272	286.2
[M+K]+	879.22206	282.2
[M+H-H2O]+	823.25616	276.2
[M+HCOO]-	885.25710	287.0
[M+CH3COO]-	899.27275	289.8
[M+Na-2H]-	861.23357	311.7
[M]+	840.25835	302.5
[M]-	840.25945	302.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

841.26618

283.8

[M+Na]+

863.24812

287.1

[M-H]-

839.25162

282.9

[M+NH4]+

858.29272

286.2

[M+K]+

879.22206

282.2

[M+H-H2O]+

823.25616

276.2

[M+HCOO]-

885.25710

287.0

[M+CH3COO]-

899.27275

289.8

[M+Na-2H]-

861.23357

311.7

[M]+

840.25835

302.5

[M]-

840.25945

302.5

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

N,n-dimethylpradimicin e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe