PubChemLite - Tubacin (C41H43N3O7S)

Structural Information

Molecular Formula

SMILES

C1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)NC(=O)CCCCCCC(=O)NO)CSC4=NC(=C(O4)C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C41H43N3O7S/c45-26-28-17-19-29(20-18-28)35-25-34(27-52-41-43-38(30-11-5-3-6-12-30)39(51-41)31-13-7-4-8-14-31)49-40(50-35)32-21-23-33(24-22-32)42-36(46)15-9-1-2-10-16-37(47)44-48/h3-8,11-14,17-24,34-35,40,45,48H,1-2,9-10,15-16,25-27H2,(H,42,46)(H,44,47)/t34-,35+,40+/m1/s1

InChIKey

BHUZLJOUHMBZQY-YXQOSMAKSA-N

Compound name

N-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide

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]+	722.28945	274.4
[M+Na]+	744.27139	286.0
[M+NH4]+	739.31599	276.9
[M+K]+	760.24533	278.7
[M-H]-	720.27489	287.7
[M+Na-2H]-	742.25684	281.3
[M]+	721.28162	280.1
[M]-	721.28272	280.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

722.28945

274.4

[M+Na]+

744.27139

286.0

[M+NH4]+

739.31599

276.9

[M+K]+

760.24533

278.7

[M-H]-

720.27489

287.7

[M+Na-2H]-

742.25684

281.3

[M]+

721.28162

280.1

[M]-

721.28272

280.1

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

Tubacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe