CID 23638420

Ajmaline, succinate, methyl ester, hydrochloride

Structural Information

Molecular Formula
C25H32N2O5
SMILES
CC[C@@H]1[C@H](N2[C@H]3CC1C4[C@@H]2CC5([C@H]3N(C6=CC=CC=C65)C)C4OC(=O)CCC(=O)OC)O
InChI
InChI=1S/C25H32N2O5/c1-4-13-14-11-17-22-25(15-7-5-6-8-16(15)26(22)2)12-18(27(17)24(13)30)21(14)23(25)32-20(29)10-9-19(28)31-3/h5-8,13-14,17-18,21-24,30H,4,9-12H2,1-3H3/t13-,14?,17-,18-,21?,22-,23?,24+,25?/m0/s1
InChIKey
SXBAGDLFKAVOAE-RILRUICPSA-N
Compound name
4-O-[(9R,10S,13S,14R,16S)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 1-O-methyl butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.2311 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.23838 199.6
[M+Na]+ 463.22032 200.9
[M-H]- 439.22382 195.6
[M+NH4]+ 458.26492 217.3
[M+K]+ 479.19426 196.5
[M+H-H2O]+ 423.22836 191.4
[M+HCOO]- 485.22930 198.1
[M+CH3COO]- 499.24495 204.0
[M+Na-2H]- 461.20577 198.3
[M]+ 440.23055 204.4
[M]- 440.23165 204.4
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.