CID 86579200

(2s)-2-amino-n-[(1r)-1-(dimethyl[?]yl)ethyl]-3-phenyl-propanamide

Structural Information

Molecular Formula
C20H29BN2O3
SMILES
B1(O[C@H]2C[C@H]3C[C@@H]([C@H]2O1)C3(C)C)[C@H](C)NC(=O)[C@H](CC4=CC=CC=C4)N
InChI
InChI=1S/C20H29BN2O3/c1-12(23-19(24)16(22)9-13-7-5-4-6-8-13)21-25-17-11-14-10-15(18(17)26-21)20(14,2)3/h4-8,12,14-18H,9-11,22H2,1-3H3,(H,23,24)/t12-,14+,15-,16-,17-,18+/m0/s1
InChIKey
BFHGPVZXEFXFIE-TVIGFCDGSA-N
Compound name
(2S)-2-amino-N-[(1R)-1-[(1R,2R,6S,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.2271 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.23438 194.8
[M+Na]+ 379.21632 194.4
[M-H]- 355.21982 198.5
[M+NH4]+ 374.26092 205.0
[M+K]+ 395.19026 197.4
[M+H-H2O]+ 339.22436 183.0
[M+HCOO]- 401.22530 202.4
[M+CH3COO]- 415.24095 227.2
[M+Na-2H]- 377.20177 195.8
[M]+ 356.22655 204.4
[M]- 356.22765 204.4
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

No patent data available for this compound.