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

151
Patents

460.26056 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.26784 207.3
[M+Na]+ 483.24978 205.4
[M+NH4]+ 478.29438 207.0
[M+K]+ 499.22372 208.6
[M-H]- 459.25328 206.1
[M+Na-2H]- 481.23523 205.2
[M]+ 460.26001 205.2
[M]- 460.26111 205.2
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

patents stripe