CID 122296

Dup-714

Structural Information

Molecular Formula
C21H33BN6O5
SMILES
B([C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C)(O)O
InChI
InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
InChIKey
FXFYPTZERULUBS-SQNIBIBYSA-N
Compound name
[(1R)-1-[[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

30
References

176
Patents

460.26056 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.26784 207.2
[M+Na]+ 483.24978 202.8
[M-H]- 459.25328 208.7
[M+NH4]+ 478.29438 212.0
[M+K]+ 499.22372 203.1
[M+H-H2O]+ 443.25782 197.2
[M+HCOO]- 505.25876 222.9
[M+CH3COO]- 519.27441 244.5
[M+Na-2H]- 481.23523 200.0
[M]+ 460.26001 200.3
[M]- 460.26111 200.3
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

No patent data available for this compound.