CID 91667681

Delphinine

Structural Information

Molecular Formula
C33H45NO9
SMILES
CC(=O)O[C@]12C[C@@H]([C@]3(C[C@H]([C@@H]1[C@H]3OC(=O)C4=CC=CC=C4)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2[C@@H]6N(C7)C)OC)COC)OC)O)OC
InChI
InChI=1S/C33H45NO9/c1-18(35)43-32-15-22(40-5)31(37)14-20(23(32)28(31)42-29(36)19-10-8-7-9-11-19)33-21(39-4)12-13-30(17-38-3)16-34(2)27(33)24(32)25(41-6)26(30)33/h7-11,20-28,37H,12-17H2,1-6H3/t20-,21+,22+,23-,24+,25+,26-,27+,28-,30+,31+,32-,33+/m1/s1
InChIKey
REVYTWNGZDPRKE-KESPAZQLSA-N
Compound name
[(1S,2R,3R,4R,5S,6S,8R,9R,10S,13S,16S,17R,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

58
Patents

599.30945 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.31673 233.7
[M+Na]+ 622.29867 235.3
[M-H]- 598.30217 235.3
[M+NH4]+ 617.34327 249.7
[M+K]+ 638.27261 233.0
[M+H-H2O]+ 582.30671 224.5
[M+HCOO]- 644.30765 231.6
[M+CH3COO]- 658.32330 262.1
[M+Na-2H]- 620.28412 231.4
[M]+ 599.30890 239.5
[M]- 599.31000 239.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.