CID 23638904

Bis(monochloroacetyl)ajmaline

Structural Information

Molecular Formula
C24H28Cl2N2O4
SMILES
CC[C@@H]1[C@H](N2[C@H]3CC1C4[C@@H]2CC5([C@H]3N(C6=CC=CC=C65)C)C4OC(=O)CCl)OC(=O)CCl
InChI
InChI=1S/C24H28Cl2N2O4/c1-3-12-13-8-16-21-24(14-6-4-5-7-15(14)27(21)2)9-17(20(13)22(24)31-18(29)10-25)28(16)23(12)32-19(30)11-26/h4-7,12-13,16-17,20-23H,3,8-11H2,1-2H3/t12-,13?,16-,17-,20?,21-,22?,23+,24?/m0/s1
InChIKey
XZIPNZUGJSZRCQ-SVVVYNEPSA-N
Compound name
[(9R,10S,13S,14R,16S)-14-(2-chloroacetyl)oxy-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 2-chloroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

282
Patents

478.1426 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.14988 206.1
[M+Na]+ 501.13182 210.1
[M-H]- 477.13532 203.1
[M+NH4]+ 496.17642 224.5
[M+K]+ 517.10576 204.0
[M+H-H2O]+ 461.13986 198.7
[M+HCOO]- 523.14080 198.0
[M+CH3COO]- 537.15645 210.7
[M+Na-2H]- 499.11727 203.9
[M]+ 478.14205 214.0
[M]- 478.14315 214.0
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.