CID 141723940

Oatd-02

Structural Information

Molecular Formula
C12H25BN2O4
SMILES
B(CC[C@@H]1CC[C@H]([C@](C1)(C(=O)O)N)CN(C)C)(O)O
InChI
InChI=1S/C12H25BN2O4/c1-15(2)8-10-4-3-9(5-6-13(18)19)7-12(10,14)11(16)17/h9-10,18-19H,3-8,14H2,1-2H3,(H,16,17)/t9-,10-,12+/m0/s1
InChIKey
NZNAXQBYXLSQHO-JBLDHEPKSA-N
Compound name
(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[(dimethylamino)methyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

272.19073 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.19801 163.8
[M+Na]+ 295.17995 166.0
[M-H]- 271.18345 163.0
[M+NH4]+ 290.22455 179.5
[M+K]+ 311.15389 165.4
[M+H-H2O]+ 255.18799 158.6
[M+HCOO]- 317.18893 179.0
[M+CH3COO]- 331.20458 200.8
[M+Na-2H]- 293.16540 162.2
[M]+ 272.19018 158.9
[M]- 272.19128 158.9
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

patents stripe