PubChemLite - Volpristin (C28H37N3O7)

Structural Information

Molecular Formula

SMILES

C[C@@H]1/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)CC2=NC(=CO2)C(=O)N3CCC[C@@H]3C(=O)O[C@@H]1C(C)C)O)/C

InChI

InChI=1S/C28H37N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7,9-10,13,16-17,19-20,23,26,32H,6,8,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,23-,26-/m1/s1

InChIKey

JOOMGSFOCRDAHL-WPZKFCHQSA-N

Compound name

(7R,10R,11R,12E,17E,19E,21S)-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,23-tetrone

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]+	528.27038	218.9
[M+Na]+	550.25232	226.1
[M+NH4]+	545.29692	219.8
[M+K]+	566.22626	227.8
[M-H]-	526.25582	220.6
[M+Na-2H]-	548.23777	215.3
[M]+	527.26255	219.4
[M]-	527.26365	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.27038

218.9

[M+Na]+

550.25232

226.1

[M+NH4]+

545.29692

219.8

[M+K]+

566.22626

227.8

[M-H]-

526.25582

220.6

[M+Na-2H]-

548.23777

215.3

[M]+

527.26255

219.4

[M]-

527.26365

219.4

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

Volpristin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe