PubChemLite - 3(r)-deoxyharringtonine (C28H37NO8)

Structural Information

Molecular Formula

SMILES

CC(C)CC[C@](CC(=O)OC)(C(=O)OC1[C@H]2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O

InChI

InChI=1S/C28H37NO8/c1-17(2)6-9-28(32,15-23(30)34-4)26(31)37-25-22(33-3)14-27-8-5-10-29(27)11-7-18-12-20-21(36-16-35-20)13-19(18)24(25)27/h12-14,17,24-25,32H,5-11,15-16H2,1-4H3/t24-,25?,27?,28+/m1/s1

InChIKey

WRCBXHDQHPUVHW-KBXBIZAPSA-N

Compound name

1-O-[(2S)-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 (2S)-2-hydroxy-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]+	516.25918	218.6
[M+Na]+	538.24112	221.2
[M+NH4]+	533.28572	223.0
[M+K]+	554.21506	224.3
[M-H]-	514.24462	218.5
[M+Na-2H]-	536.22657	214.4
[M]+	515.25135	218.7
[M]-	515.25245	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.25918

218.6

[M+Na]+

538.24112

221.2

[M+NH4]+

533.28572

223.0

[M+K]+

554.21506

224.3

[M-H]-

514.24462

218.5

[M+Na-2H]-

536.22657

214.4

[M]+

515.25135

218.7

[M]-

515.25245

218.7

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

3(r)-deoxyharringtonine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe