Isoharringtonine (C28H37NO9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H37NO9/c1-16(2)6-9-28(33,24(30)25(31)35-4)26(32)38-23-21(34-3)14-27-8-5-10-29(27)11-7-17-12-19-20(37-15-36-19)13-18(17)22(23)27/h12-14,16,22-24,30,33H,5-11,15H2,1-4H3/t22-,23-,24-,27+,28-/m1/s1

InChIKey

CAOHZEUEVKYHPF-XWHOPEMDSA-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,3S)-2,3-dihydroxy-2-(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]+	532.254076	223.6
[M+Na]+	554.236018	224.1
[M-H]-	530.239524	229.4
[M+NH4]+	549.280623	233.4
[M+K]+	570.209958	227.4
[M+H-H2O]+	514.244060	221.6
[M+HCOO]-	576.245001	227.7
[M+CH3COO]-	590.260651	241.4
[M+Na-2H]-	552.221466	219.7
[M]+	531.24625142	226.9
[M]-	531.24734858	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.254076

223.6

[M+Na]+

554.236018

224.1

[M-H]-

530.239524

229.4

[M+NH4]+

549.280623

233.4

[M+K]+

570.209958

227.4

[M+H-H2O]+

514.244060

221.6

[M+HCOO]-

576.245001

227.7

[M+CH3COO]-

590.260651

241.4

[M+Na-2H]-

552.221466

219.7

[M]+

531.24625142

226.9

[M]-

531.24734858

226.9

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

Isoharringtonine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe