CID 65872

Eptastigmine

Structural Information

Molecular Formula
C21H33N3O2
SMILES
CCCCCCCNC(=O)OC1=CC2=C(C=C1)N([C@@H]3[C@]2(CCN3C)C)C
InChI
InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1
InChIKey
RRGMXBQMCUKRLH-CTNGQTDRSA-N
Compound name
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-heptylcarbamate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

78
References

2043
Patents

359.25726 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.26454 191.9
[M+Na]+ 382.24648 198.1
[M-H]- 358.24998 194.0
[M+NH4]+ 377.29108 209.9
[M+K]+ 398.22042 193.6
[M+H-H2O]+ 342.25452 184.5
[M+HCOO]- 404.25546 208.6
[M+CH3COO]- 418.27111 220.1
[M+Na-2H]- 380.23193 190.4
[M]+ 359.25671 195.6
[M]- 359.25781 195.6
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