Marizomib (C15H20ClNO4)

Structural Information

Molecular Formula

SMILES

C[C@]12[C@H](C(=O)N[C@]1(C(=O)O2)[C@H]([C@H]3CCCC=C3)O)CCCl

InChI

InChI=1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/t9-,10+,11+,14+,15+/m1/s1

InChIKey

NGWSFRIPKNWYAO-SHTIJGAHSA-N

Compound name

(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-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]+	314.115376	165.7
[M+Na]+	336.097318	171.4
[M-H]-	312.100824	169.3
[M+NH4]+	331.141923	177.4
[M+K]+	352.071258	170.1
[M+H-H2O]+	296.105360	157.4
[M+HCOO]-	358.106301	173.4
[M+CH3COO]-	372.121951	200.8
[M+Na-2H]-	334.082766	167.1
[M]+	313.10755142	173.8
[M]-	313.10864858	173.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

314.115376

165.7

[M+Na]+

336.097318

171.4

[M-H]-

312.100824

169.3

[M+NH4]+

331.141923

177.4

[M+K]+

352.071258

170.1

[M+H-H2O]+

296.105360

157.4

[M+HCOO]-

358.106301

173.4

[M+CH3COO]-

372.121951

200.8

[M+Na-2H]-

334.082766

167.1

[M]+

313.10755142

173.8

[M]-

313.10864858

173.8

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

Marizomib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe