PubChemLite - Triedimycin b (C37H53N3O9)

Structural Information

Molecular Formula

SMILES

CC1C(=O)N(C2(C1(C(CC(C)C(/C=C/C=C/CNC(=O)C(C)(C)C(/C(=C/C=C/C=C/CC3=CN=C(O3)C)/C)O)O)OC)O)C(OC2=O)C)C

InChI

InChI=1S/C37H53N3O9/c1-23(17-13-10-11-14-18-28-22-39-27(5)49-28)31(42)35(6,7)33(44)38-20-16-12-15-19-29(41)24(2)21-30(47-9)37(46)25(3)32(43)40(8)36(37)26(4)48-34(36)45/h10-17,19,22,24-26,29-31,41-42,46H,18,20-21H2,1-9H3,(H,38,44)/b13-10+,14-11+,16-12+,19-15+,23-17+

InChIKey

AIFNQWJNODEFQR-FHEGIQTASA-N

Compound name

(4E,6E,8E)-3-hydroxy-N-[(2E,4E)-6-hydroxy-9-(8-hydroxy-1,5,7-trimethyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl)-9-methoxy-7-methylnona-2,4-dienyl]-2,2,4-trimethyl-10-(2-methyl-1,3-oxazol-5-yl)deca-4,6,8-trienamide

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]+	684.38548	272.8
[M+Na]+	706.36742	267.7
[M-H]-	682.37092	273.9
[M+NH4]+	701.41202	250.2
[M+K]+	722.34136	270.1
[M+H-H2O]+	666.37546	264.1
[M+HCOO]-	728.37640	250.4
[M+CH3COO]-	742.39205	275.1
[M+Na-2H]-	704.35287	255.6
[M]+	683.37765	285.4
[M]-	683.37875	285.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

684.38548

272.8

[M+Na]+

706.36742

267.7

[M-H]-

682.37092

273.9

[M+NH4]+

701.41202

250.2

[M+K]+

722.34136

270.1

[M+H-H2O]+

666.37546

264.1

[M+HCOO]-

728.37640

250.4

[M+CH3COO]-

742.39205

275.1

[M+Na-2H]-

704.35287

255.6

[M]+

683.37765

285.4

[M]-

683.37875

285.4

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

Triedimycin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe