PubChemLite - Harringtonine (C28H37NO9)

Structural Information

Molecular Formula

SMILES

CC(C)(CC[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/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3/t23-,24-,27+,28-/m1/s1

InChIKey

HAVJATCHLFRDHY-KSZYUSJVSA-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-(3-hydroxy-3-methylbutyl)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]+	532.25408	224.1
[M+Na]+	554.23602	225.3
[M-H]-	530.23952	229.9
[M+NH4]+	549.28062	234.1
[M+K]+	570.20996	228.2
[M+H-H2O]+	514.24406	222.3
[M+HCOO]-	576.24500	228.5
[M+CH3COO]-	590.26065	240.1
[M+Na-2H]-	552.22147	223.8
[M]+	531.24625	227.9
[M]-	531.24735	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.25408

224.1

[M+Na]+

554.23602

225.3

[M-H]-

530.23952

229.9

[M+NH4]+

549.28062

234.1

[M+K]+

570.20996

228.2

[M+H-H2O]+

514.24406

222.3

[M+HCOO]-

576.24500

228.5

[M+CH3COO]-

590.26065

240.1

[M+Na-2H]-

552.22147

223.8

[M]+

531.24625

227.9

[M]-

531.24735

227.9

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

Harringtonine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe