CID 260535

Vindoline

Structural Information

Molecular Formula
C25H32N2O6
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=C4C=CC(=C5)OC)C
InChI
InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/t19-,20+,21+,23+,24+,25-/m0/s1
InChIKey
CXBGOBGJHGGWIE-ACSXSLCXSA-N
Compound name
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

132
References

566
Patents

456.22604 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.23332 206.9
[M+Na]+ 479.21526 214.4
[M+NH4]+ 474.25986 216.5
[M+K]+ 495.18920 208.2
[M-H]- 455.21876 205.8
[M+Na-2H]- 477.20071 207.5
[M]+ 456.22549 207.8
[M]- 456.22659 207.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe