PubChemLite - Lydiamycin a (C31H49N7O9)

Structural Information

Molecular Formula

SMILES

CCCCCC(CC(=O)N1C(CCC=N1)C(=O)N[C@H]2COC(=O)[C@H]3CCCNN3C(=O)[C@@H](NC(=O)[C@H](NC2=O)CC(C)C)C)C(=O)O

InChI

InChI=1S/C31H49N7O9/c1-5-6-7-10-20(30(44)45)16-25(39)37-23(11-8-13-32-37)28(42)36-22-17-47-31(46)24-12-9-14-33-38(24)29(43)19(4)34-26(40)21(15-18(2)3)35-27(22)41/h13,18-24,33H,5-12,14-17H2,1-4H3,(H,34,40)(H,35,41)(H,36,42)(H,44,45)/t19-,20?,21+,22-,23?,24+/m0/s1

InChIKey

YYIFRWLBTUAIOT-CNIKCXRFSA-N

Compound name

2-[2-[3-[[(3S,6R,9S,13R)-3-methyl-6-(2-methylpropyl)-2,5,8,12-tetraoxo-11-oxa-1,4,7,17-tetrazabicyclo[11.4.0]heptadecan-9-yl]carbamoyl]-4,5-dihydro-3H-pyridazin-2-yl]-2-oxoethyl]heptanoic 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]+	664.36648	266.1
[M+Na]+	686.34842	264.7
[M-H]-	662.35192	252.7
[M+NH4]+	681.39302	261.3
[M+K]+	702.32236	245.6
[M+H-H2O]+	646.35646	239.9
[M+HCOO]-	708.35740	262.5
[M+CH3COO]-	722.37305	267.6
[M+Na-2H]-	684.33387	270.2
[M]+	663.35865	270.6
[M]-	663.35975	270.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

664.36648

266.1

[M+Na]+

686.34842

264.7

[M-H]-

662.35192

252.7

[M+NH4]+

681.39302

261.3

[M+K]+

702.32236

245.6

[M+H-H2O]+

646.35646

239.9

[M+HCOO]-

708.35740

262.5

[M+CH3COO]-

722.37305

267.6

[M+Na-2H]-

684.33387

270.2

[M]+

663.35865

270.6

[M]-

663.35975

270.6

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

Lydiamycin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe