CID 177851

Terestigmine

Structural Information

Molecular Formula
C21H33N3O3
SMILES
CCCCCCCNC(=O)OC1=CC2=C(C=C1)N([C@@H]3[C@]2(CCN(O3)C)C)C
InChI
InChI=1S/C21H33N3O3/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)27-19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21-/m0/s1
InChIKey
AFVACNVFXZVAEU-FPOVZHCZSA-N
Compound name
[(4aS,9aS)-2,4a,9-trimethyl-4,9a-dihydro-3H-oxazino[6,5-b]indol-6-yl] N-heptylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

375.2522 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.259476 194.9
[M+Na]+ 398.241418 200.4
[M-H]- 374.244924 197.0
[M+NH4]+ 393.286023 208.9
[M+K]+ 414.215358 197.3
[M+H-H2O]+ 358.249460 186.5
[M+HCOO]- 420.250401 208.5
[M+CH3COO]- 434.266051 222.8
[M+Na-2H]- 396.226866 195.7
[M]+ 375.25165142 198.5
[M]- 375.25274858 198.5
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.