CID 139300919

Crisugabalin

Structural Information

Molecular Formula
C12H19NO2
SMILES
C1C[C@@H]2[C@@H]3C[C@H]1C[C@@H]3[C@@]2(CC(=O)O)CN
InChI
InChI=1S/C12H19NO2/c13-6-12(5-11(14)15)9-2-1-7-3-8(9)10(12)4-7/h7-10H,1-6,13H2,(H,14,15)/t7-,8-,9+,10-,12-/m0/s1
InChIKey
WCEFMBSFXJUREW-LIJGXYGRSA-N
Compound name
2-[(1S,2S,3R,6S,8S)-2-(aminomethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

21
Patents

209.14159 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.14887 152.6
[M+Na]+ 232.13081 156.5
[M-H]- 208.13431 153.3
[M+NH4]+ 227.17541 170.1
[M+K]+ 248.10475 156.4
[M+H-H2O]+ 192.13885 143.8
[M+HCOO]- 254.13979 166.8
[M+CH3COO]- 268.15544 192.4
[M+Na-2H]- 230.11626 155.4
[M]+ 209.14104 158.4
[M]- 209.14214 158.4
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