CID 76957773

Lorajmine

Structural Information

Molecular Formula
C22H27ClN2O3
SMILES
CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H]([C@H]2[C@H]5OC(=O)CCl)N3[C@@H]1O)C6=CC=CC=C6N4C
InChI
InChI=1S/C22H27ClN2O3/c1-3-11-12-8-15-19-22(13-6-4-5-7-14(13)24(19)2)9-16(25(15)21(11)27)18(12)20(22)28-17(26)10-23/h4-7,11-12,15-16,18-21,27H,3,8-10H2,1-2H3/t11-,12-,15-,16-,18-,19-,20+,21+,22+/m0/s1
InChIKey
LAHDERDHXJFFJU-ZWNKPRIXSA-N
Compound name
[(1R,9R,10S,12R,13S,14R,16S,17S,18R)-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] 2-chloroacetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

9
References

688
Patents

402.17102 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.17830 190.6
[M+Na]+ 425.16024 200.5
[M+NH4]+ 420.20484 202.1
[M+K]+ 441.13418 194.6
[M-H]- 401.16374 189.0
[M+Na-2H]- 423.14569 184.1
[M]+ 402.17047 191.9
[M]- 402.17157 191.9
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