PubChemLite - Dihydroteleocidin b (C28H43N3O2)

Structural Information

Molecular Formula

SMILES

CC[C@]1(CC[C@](C2=CC3=C4C(=CNC4=C21)C[C@H](NC(=O)[C@@H](N3C)C(C)C)CO)(C)C(C)C)C

InChI

InChI=1S/C28H43N3O2/c1-9-27(6)10-11-28(7,17(4)5)20-13-21-22-18(14-29-24(22)23(20)27)12-19(15-32)30-26(33)25(16(2)3)31(21)8/h13-14,16-17,19,25,29,32H,9-12,15H2,1-8H3,(H,30,33)/t19-,25-,27-,28+/m0/s1

InChIKey

XKTDYBXPTGGZRX-YGHSORLUSA-N

Compound name

(6S,9S,14R,17S)-17-ethyl-6-(hydroxymethyl)-10,14,17-trimethyl-9,14-di(propan-2-yl)-2,7,10-triazatetracyclo[9.7.1.04,19.013,18]nonadeca-1(18),3,11(19),12-tetraen-8-one

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]+	454.34282	217.7
[M+Na]+	476.32476	215.2
[M-H]-	452.32826	215.8
[M+NH4]+	471.36936	215.9
[M+K]+	492.29870	214.5
[M+H-H2O]+	436.33280	207.5
[M+HCOO]-	498.33374	216.1
[M+CH3COO]-	512.34939	216.3
[M+Na-2H]-	474.31021	216.1
[M]+	453.33499	215.8
[M]-	453.33609	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.34282

217.7

[M+Na]+

476.32476

215.2

[M-H]-

452.32826

215.8

[M+NH4]+

471.36936

215.9

[M+K]+

492.29870

214.5

[M+H-H2O]+

436.33280

207.5

[M+HCOO]-

498.33374

216.1

[M+CH3COO]-

512.34939

216.3

[M+Na-2H]-

474.31021

216.1

[M]+

453.33499

215.8

[M]-

453.33609

215.8

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

Dihydroteleocidin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe