PubChemLite - Niddamycin (C40H65NO14)

Structural Information

Molecular Formula

SMILES

CC1C/C=C/C=C\C(=O)C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C

InChI

InChI=1S/C40H65NO14/c1-22(2)18-30(45)53-38-26(6)51-32(21-40(38,7)48)54-35-25(5)52-39(34(47)33(35)41(8)9)55-36-27(16-17-42)19-23(3)28(43)15-13-11-12-14-24(4)50-31(46)20-29(44)37(36)49-10/h11-13,15,17,22-27,29,32-39,44,47-48H,14,16,18-21H2,1-10H3/b12-11+,15-13-

InChIKey

SSANHLOZXYEHCY-UDPMFAINSA-N

Compound name

[6-[4-(dimethylamino)-5-hydroxy-6-[[(11Z,13E)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate

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]+	784.44778	292.0
[M+Na]+	806.42972	294.5
[M-H]-	782.43322	289.6
[M+NH4]+	801.47432	291.9
[M+K]+	822.40366	277.3
[M+H-H2O]+	766.43776	273.5
[M+HCOO]-	828.43870	292.7
[M+CH3COO]-	842.45435	297.7
[M+Na-2H]-	804.41517	317.4
[M]+	783.43995	301.2
[M]-	783.44105	301.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

784.44778

292.0

[M+Na]+

806.42972

294.5

[M-H]-

782.43322

289.6

[M+NH4]+

801.47432

291.9

[M+K]+

822.40366

277.3

[M+H-H2O]+

766.43776

273.5

[M+HCOO]-

828.43870

292.7

[M+CH3COO]-

842.45435

297.7

[M+Na-2H]-

804.41517

317.4

[M]+

783.43995

301.2

[M]-

783.44105

301.2

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

Niddamycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe