PubChemLite - Aurantimycin b (C38H62N8O14)

Structural Information

Molecular Formula

SMILES

CC1C(CCC(O1)(C(C)(C(=O)NC2C(OC(=O)C(N(C(=O)C3CCC=NN3C(=O)CNC(=O)C(N(C(=O)C4CCCNN4C2=O)O)COC)O)C)C(C)C)O)O)CC(C)C

InChI

InChI=1S/C38H62N8O14/c1-20(2)17-24-13-14-38(55,60-23(24)6)37(7,54)36(53)42-29-30(21(3)4)59-35(52)22(5)45(56)32(49)25-11-9-15-40-43(25)28(47)18-39-31(48)27(19-58-8)46(57)33(50)26-12-10-16-41-44(26)34(29)51/h15,20-27,29-30,41,54-57H,9-14,16-19H2,1-8H3,(H,39,48)(H,42,53)

InChIKey

HLRDKYXEOKTOGL-UHFFFAOYSA-N

Compound name

N-[7,21-dihydroxy-6-(methoxymethyl)-20-methyl-2,5,8,15,19,22-hexaoxo-17-propan-2-yl-18-oxa-1,4,7,13,14,21,27-heptazatricyclo[21.4.0.09,14]heptacos-26-en-16-yl]-2-hydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propanamide

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]+	855.44582	278.0
[M+Na]+	877.42776	276.5
[M-H]-	853.43126	263.6
[M+NH4]+	872.47236	272.6
[M+K]+	893.40170	255.1
[M+H-H2O]+	837.43580	254.2
[M+HCOO]-	899.43674	273.6
[M+CH3COO]-	913.45239	276.6
[M+Na-2H]-	875.41321	282.5
[M]+	854.43799	276.8
[M]-	854.43909	276.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

855.44582

278.0

[M+Na]+

877.42776

276.5

[M-H]-

853.43126

263.6

[M+NH4]+

872.47236

272.6

[M+K]+

893.40170

255.1

[M+H-H2O]+

837.43580

254.2

[M+HCOO]-

899.43674

273.6

[M+CH3COO]-

913.45239

276.6

[M+Na-2H]-

875.41321

282.5

[M]+

854.43799

276.8

[M]-

854.43909

276.8

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

Aurantimycin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe