CID 25190707

Boronic acid derivative, 15

Structural Information

Molecular Formula
C25H45BN4O5
SMILES
B([C@H](CC1CCC1)NC(=O)C2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)(O)O
InChI
InChI=1S/C25H45BN4O5/c1-23(2,3)19(28-22(33)29-24(4,5)6)21(32)30-13-15-17(25(15,7)8)18(30)20(31)27-16(26(34)35)12-14-10-9-11-14/h14-19,34-35H,9-13H2,1-8H3,(H,27,31)(H2,28,29,33)/t15-,16-,17-,18?,19+/m0/s1
InChIKey
IQPOVHJPEZFZSD-YHINTIHXSA-N
Compound name
[(1R)-1-[[(1R,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-cyclobutylethyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

492.3483 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.35558 223.0
[M+Na]+ 515.33752 220.0
[M-H]- 491.34102 224.7
[M+NH4]+ 510.38212 220.7
[M+K]+ 531.31146 221.5
[M+H-H2O]+ 475.34556 214.1
[M+HCOO]- 537.34650 228.4
[M+CH3COO]- 551.36215 248.8
[M+Na-2H]- 513.32297 216.8
[M]+ 492.34775 231.8
[M]- 492.34885 231.8
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.