CID 5280954

Rescinnamine

Structural Information

Molecular Formula
C35H42N2O9
SMILES
CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)/C=C/C6=CC(=C(C(=C6)OC)OC)OC
InChI
InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1
InChIKey
SZLZWPPUNLXJEA-QEGASFHISA-N
Compound name
methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

64
References

3555
Patents

634.289 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.29628 251.4
[M+Na]+ 657.27822 253.0
[M-H]- 633.28172 255.4
[M+NH4]+ 652.32282 253.7
[M+K]+ 673.25216 250.5
[M+H-H2O]+ 617.28626 239.7
[M+HCOO]- 679.28720 254.7
[M+CH3COO]- 693.30285 269.4
[M+Na-2H]- 655.26367 244.8
[M]+ 634.28845 257.1
[M]- 634.28955 257.1
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