PubChemLite - Cytochalasin z8 (C28H35NO5)

Structural Information

Molecular Formula

SMILES

C[C@H]1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@]2(C(=O)N[C@H]3CC4=CC=CC=C4)OC(=O)/C=C/[C@@H]([C@@H]1O)C)C)C)O

InChI

InChI=1S/C28H35NO5/c1-16-9-8-12-21-26(32)19(4)18(3)24-22(15-20-10-6-5-7-11-20)29-27(33)28(21,24)34-23(30)14-13-17(2)25(16)31/h5-8,10-14,16-17,21-22,24-26,31-32H,9,15H2,1-4H3,(H,29,33)/b12-8+,14-13+/t16-,17-,21-,22-,24-,25+,26+,28+/m0/s1

InChIKey

JQLNBKBPJIXYBO-YHBIJTCLSA-N

Compound name

(1S,4E,6S,7R,8S,10E,12S,13S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione

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]+	466.25881	213.8
[M+Na]+	488.24075	220.0
[M-H]-	464.24425	216.6
[M+NH4]+	483.28535	220.7
[M+K]+	504.21469	215.4
[M+H-H2O]+	448.24879	209.8
[M+HCOO]-	510.24973	221.0
[M+CH3COO]-	524.26538	228.6
[M+Na-2H]-	486.22620	207.6
[M]+	465.25098	208.7
[M]-	465.25208	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.25881

213.8

[M+Na]+

488.24075

220.0

[M-H]-

464.24425

216.6

[M+NH4]+

483.28535

220.7

[M+K]+

504.21469

215.4

[M+H-H2O]+

448.24879

209.8

[M+HCOO]-

510.24973

221.0

[M+CH3COO]-

524.26538

228.6

[M+Na-2H]-

486.22620

207.6

[M]+

465.25098

208.7

[M]-

465.25208

208.7

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

Cytochalasin z8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe