PubChemLite - Trienomycin a (C36H50N2O7)

Structural Information

Molecular Formula

SMILES

CC1C(C/C=C\C=C\C=C\C(CC(=O)NC2=CC(=CC(=C2)CC/C=C(/C1O)\C)O)OC)OC(=O)C(C)NC(=O)C3CCCCC3

InChI

InChI=1S/C36H50N2O7/c1-24-14-13-15-27-20-29(22-30(39)21-27)38-33(40)23-31(44-4)18-11-6-5-7-12-19-32(25(2)34(24)41)45-36(43)26(3)37-35(42)28-16-9-8-10-17-28/h5-7,11-12,14,18,20-22,25-26,28,31-32,34,39,41H,8-10,13,15-17,19,23H2,1-4H3,(H,37,42)(H,38,40)/b6-5+,12-7-,18-11+,24-14+

InChIKey

WACCDLYIHBADOZ-PCVXSXJLSA-N

Compound name

[(6E,8E,10Z,16E)-15,22-dihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-13-yl] 2-(cyclohexanecarbonylamino)propanoate

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]+	623.36908	246.5
[M+Na]+	645.35102	243.0
[M-H]-	621.35452	245.4
[M+NH4]+	640.39562	241.6
[M+K]+	661.32496	240.7
[M+H-H2O]+	605.35906	241.2
[M+HCOO]-	667.36000	248.0
[M+CH3COO]-	681.37565	253.9
[M+Na-2H]-	643.33647	237.1
[M]+	622.36125	236.1
[M]-	622.36235	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.36908

246.5

[M+Na]+

645.35102

243.0

[M-H]-

621.35452

245.4

[M+NH4]+

640.39562

241.6

[M+K]+

661.32496

240.7

[M+H-H2O]+

605.35906

241.2

[M+HCOO]-

667.36000

248.0

[M+CH3COO]-

681.37565

253.9

[M+Na-2H]-

643.33647

237.1

[M]+

622.36125

236.1

[M]-

622.36235

236.1

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

Trienomycin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe