PubChemLite - Madumycin i (C26H35N3O7)

Structural Information

Molecular Formula

SMILES

C[C@@H]1/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)CC2=NC(=CO2)C(=O)N[C@@H](C(=O)O[C@@H]1C(C)C)C)O)/C

InChI

InChI=1S/C26H35N3O7/c1-15(2)24-17(4)8-9-22(32)27-10-6-7-16(3)11-19(30)12-20(31)13-23-29-21(14-35-23)25(33)28-18(5)26(34)36-24/h6-9,11,14-15,17-19,24,30H,10,12-13H2,1-5H3,(H,27,32)(H,28,33)/b7-6+,9-8+,16-11+/t17-,18-,19-,24-/m1/s1

InChIKey

VQNWNKSWWORSDJ-CXXKWEQDSA-N

Compound name

(4R,7R,8R,9E,14E,16E,18S)-18-hydroxy-4,8,16-trimethyl-7-propan-2-yl-6,23-dioxa-3,12,25-triazabicyclo[20.2.1]pentacosa-1(24),9,14,16,22(25)-pentaene-2,5,11,20-tetrone

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]+	502.25478	220.3
[M+Na]+	524.23672	225.8
[M-H]-	500.24022	219.3
[M+NH4]+	519.28132	218.9
[M+K]+	540.21066	223.7
[M+H-H2O]+	484.24476	217.9
[M+HCOO]-	546.24570	223.8
[M+CH3COO]-	560.26135	228.5
[M+Na-2H]-	522.22217	212.4
[M]+	501.24695	215.2
[M]-	501.24805	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.25478

220.3

[M+Na]+

524.23672

225.8

[M-H]-

500.24022

219.3

[M+NH4]+

519.28132

218.9

[M+K]+

540.21066

223.7

[M+H-H2O]+

484.24476

217.9

[M+HCOO]-

546.24570

223.8

[M+CH3COO]-

560.26135

228.5

[M+Na-2H]-

522.22217

212.4

[M]+

501.24695

215.2

[M]-

501.24805

215.2

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

Madumycin i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe