CID 90479327

Lappaconitine

Structural Information

Molecular Formula
C32H44N2O8
SMILES
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@]5([C@H]6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C
InChI
InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22+,23-,24+,25+,26-,27+,29-,30+,31+,32+/m1/s1
InChIKey
NWBWCXBPKTTZNQ-QOQRDJBUSA-N
Compound name
[(1S,2S,3S,4S,5R,6S,8S,9S,10R,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

148
References

534
Patents

584.30975 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.31703 228.3
[M+Na]+ 607.29897 229.6
[M-H]- 583.30247 228.8
[M+NH4]+ 602.34357 244.2
[M+K]+ 623.27291 226.5
[M+H-H2O]+ 567.30701 219.9
[M+HCOO]- 629.30795 226.1
[M+CH3COO]- 643.32360 261.0
[M+Na-2H]- 605.28442 227.1
[M]+ 584.30920 230.6
[M]- 584.31030 230.6
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