PubChemLite - Beloranib (C29H41NO6)

Structural Information

Molecular Formula

SMILES

CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)/C=C/C4=CC=C(C=C4)OCCN(C)C)OC)C

InChI

InChI=1S/C29H41NO6/c1-20(2)7-13-24-28(3,36-24)27-26(32-6)23(15-16-29(27)19-34-29)35-25(31)14-10-21-8-11-22(12-9-21)33-18-17-30(4)5/h7-12,14,23-24,26-27H,13,15-19H2,1-6H3/b14-10+/t23-,24-,26-,27-,28+,29+/m1/s1

InChIKey

ZEZFKUBILQRZCK-MJSCXXSSSA-N

Compound name

[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate

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]+	500.30068	217.6
[M+Na]+	522.28262	220.5
[M-H]-	498.28612	229.1
[M+NH4]+	517.32722	216.7
[M+K]+	538.25656	223.3
[M+H-H2O]+	482.29066	211.9
[M+HCOO]-	544.29160	228.4
[M+CH3COO]-	558.30725	248.7
[M+Na-2H]-	520.26807	214.7
[M]+	499.29285	228.3
[M]-	499.29395	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.30068

217.6

[M+Na]+

522.28262

220.5

[M-H]-

498.28612

229.1

[M+NH4]+

517.32722

216.7

[M+K]+

538.25656

223.3

[M+H-H2O]+

482.29066

211.9

[M+HCOO]-

544.29160

228.4

[M+CH3COO]-

558.30725

248.7

[M+Na-2H]-

520.26807

214.7

[M]+

499.29285

228.3

[M]-

499.29395

228.3

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

Beloranib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe