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 202.6
[M+Na]+ 501.13182 212.5
[M+NH4]+ 496.17642 213.1
[M+K]+ 517.10576 206.4
[M-H]- 477.13532 200.5
[M+Na-2H]- 499.11727 196.0
[M]+ 478.14205 204.0
[M]- 478.14315 204.0
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.