CID 25181454

[(1r)-2-cyclobutyl-1-({[(1r,2s,5s)-3-(n-{[(1s)-2,2-dimethyl-1-{[methyl(methylsulfonyl)amino]methyl}propyl]carbamoyl}-3-methyl-l-valyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-yl]carbonyl}amino)ethyl]boronic acid

Structural Information

Molecular Formula
C29H54BN5O7S
SMILES
B([C@H](CC1CCC1)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC(=O)N[C@H](CN(C)S(=O)(=O)C)C(C)(C)C)(O)O
InChI
InChI=1S/C29H54BN5O7S/c1-27(2,3)19(16-34(9)43(10,41)42)31-26(38)33-23(28(4,5)6)25(37)35-15-18-21(29(18,7)8)22(35)24(36)32-20(30(39)40)14-17-12-11-13-17/h17-23,39-40H,11-16H2,1-10H3,(H,32,36)(H2,31,33,38)/t18-,19+,20-,21-,22-,23+/m0/s1
InChIKey
KGZWDDBJGGJYLY-WKOLOUIMSA-N
Compound name
[(1R)-2-cyclobutyl-1-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]ethyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

627.3837 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.39098 242.3
[M+Na]+ 650.37292 233.7
[M-H]- 626.37642 242.6
[M+NH4]+ 645.41752 235.6
[M+K]+ 666.34686 238.1
[M+H-H2O]+ 610.38096 233.2
[M+HCOO]- 672.38190 222.0
[M+CH3COO]- 686.39755 273.1
[M+Na-2H]- 648.35837 237.4
[M]+ 627.38315 254.7
[M]- 627.38425 254.7
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.