CID 439783

Deacetoxyvindoline

Structural Information

Molecular Formula
C23H30N2O4
SMILES
CC[C@]12C[C@@]([C@H]3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3C)C=C(C=C5)OC)(C(=O)OC)O
InChI
InChI=1S/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27H,5,10-12,14H2,1-4H3/t18-,19+,21-,22+,23+/m0/s1
InChIKey
WNKDGPXNFMMOEJ-RNJSZURPSA-N
Compound name
methyl (1R,9R,10R,12R,19S)-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
3
Annotation Hits

0
References

79
Patents

398.22055 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.22783 195.5
[M+Na]+ 421.20977 204.4
[M+NH4]+ 416.25437 207.0
[M+K]+ 437.18371 196.5
[M-H]- 397.21327 195.8
[M+Na-2H]- 419.19522 197.6
[M]+ 398.22000 197.1
[M]- 398.22110 197.1
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