PubChemLite - Homoharringtonine (C29H39NO9)

Structural Information

Molecular Formula

SMILES

CC(C)(CCC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O)O

InChI

InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1

InChIKey

HYFHYPWGAURHIV-JFIAXGOJSA-N

Compound name

1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate

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]+	546.26978	223.9
[M+Na]+	568.25172	225.3
[M+NH4]+	563.29632	227.2
[M+K]+	584.22566	229.4
[M-H]-	544.25522	222.5
[M+Na-2H]-	566.23717	219.2
[M]+	545.26195	223.4
[M]-	545.26305	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.26978

223.9

[M+Na]+

568.25172

225.3

[M+NH4]+

563.29632

227.2

[M+K]+

584.22566

229.4

[M-H]-

544.25522

222.5

[M+Na-2H]-

566.23717

219.2

[M]+

545.26195

223.4

[M]-

545.26305

223.4

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

Homoharringtonine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe