CID 251565

Isoraunescine

Structural Information

Molecular Formula
C31H36N2O8
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)O[C@H]2[C@@H](C[C@@H]3CN4CCC5=C([C@H]4C[C@@H]3[C@@H]2C(=O)OC)NC6=CC=CC=C56)O
InChI
InChI=1S/C31H36N2O8/c1-37-24-12-16(13-25(38-2)29(24)39-3)30(35)41-28-23(34)11-17-15-33-10-9-19-18-7-5-6-8-21(18)32-27(19)22(33)14-20(17)26(28)31(36)40-4/h5-8,12-13,17,20,22-23,26,28,32,34H,9-11,14-15H2,1-4H3/t17-,20+,22-,23-,26+,28+/m1/s1
InChIKey
ULKKVMYTACUXQA-UTYXIPFNSA-N
Compound name
methyl (1R,15S,17R,18R,19S,20S)-17-hydroxy-18-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

564.2472 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.25448 232.4
[M+Na]+ 587.23642 234.9
[M-H]- 563.23992 235.7
[M+NH4]+ 582.28102 237.0
[M+K]+ 603.21036 231.8
[M+H-H2O]+ 547.24446 221.6
[M+HCOO]- 609.24540 235.6
[M+CH3COO]- 623.26105 254.2
[M+Na-2H]- 585.22187 227.7
[M]+ 564.24665 234.5
[M]- 564.24775 234.5
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