PubChemLite - Vindorosine (C24H30N2O5)

Structural Information

Molecular Formula

SMILES

CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2OC(=O)C)(C(=O)OC)O)N(C5=CC=CC=C45)C

InChI

InChI=1S/C24H30N2O5/c1-5-22-11-8-13-26-14-12-23(18(22)26)16-9-6-7-10-17(16)25(3)19(23)24(29,21(28)30-4)20(22)31-15(2)27/h6-11,18-20,29H,5,12-14H2,1-4H3/t18-,19+,20+,22+,23+,24-/m0/s1

InChIKey

SASWULSUPROHRT-MCIGMTSASA-N

Compound name

methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

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]+	427.22276	200.9
[M+Na]+	449.20470	208.7
[M+NH4]+	444.24930	211.3
[M+K]+	465.17864	201.9
[M-H]-	425.20820	200.2
[M+Na-2H]-	447.19015	202.1
[M]+	426.21493	201.9
[M]-	426.21603	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.22276

200.9

[M+Na]+

449.20470

208.7

[M+NH4]+

444.24930

211.3

[M+K]+

465.17864

201.9

[M-H]-

425.20820

200.2

[M+Na-2H]-

447.19015

202.1

[M]+

426.21493

201.9

[M]-

426.21603

201.9

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

Vindorosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe