PubChemLite - Ombrabulin (C21H26N2O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C=C\C2=CC(=C(C(=C2)OC)OC)OC)NC(=O)[C@H](CO)N

InChI

InChI=1S/C21H26N2O6/c1-26-17-8-7-13(9-16(17)23-21(25)15(22)12-24)5-6-14-10-18(27-2)20(29-4)19(11-14)28-3/h5-11,15,24H,12,22H2,1-4H3,(H,23,25)/b6-5-/t15-/m0/s1

InChIKey

IXWNTLSTOZFSCM-YVACAVLKSA-N

Compound name

(2S)-2-amino-3-hydroxy-N-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]propanamide

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]+	403.18636	197.4
[M+Na]+	425.16830	206.7
[M+NH4]+	420.21290	200.9
[M+K]+	441.14224	202.4
[M-H]-	401.17180	199.3
[M+Na-2H]-	423.15375	200.7
[M]+	402.17853	198.8
[M]-	402.17963	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.18636

197.4

[M+Na]+

425.16830

206.7

[M+NH4]+

420.21290

200.9

[M+K]+

441.14224

202.4

[M-H]-

401.17180

199.3

[M+Na-2H]-

423.15375

200.7

[M]+

402.17853

198.8

[M]-

402.17963

198.8

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

Ombrabulin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe