CID 9891654

S-18326

Structural Information

Molecular Formula
C23H37BN6O5
SMILES
B([C@H](CCCN=C(N)N)NC(=O)CN(C1CCCC1)C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C)(O)O
InChI
InChI=1S/C23H37BN6O5/c1-16(31)28-19(14-17-8-3-2-4-9-17)22(33)30(18-10-5-6-11-18)15-21(32)29-20(24(34)35)12-7-13-27-23(25)26/h2-4,8-9,18-20,34-35H,5-7,10-15H2,1H3,(H,28,31)(H,29,32)(H4,25,26,27)/t19-,20+/m1/s1
InChIKey
XSHCQGJMSFRKKN-UXHICEINSA-N
Compound name
[(1R)-1-[[2-[[(2R)-2-acetamido-3-phenylpropanoyl]-cyclopentylamino]acetyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.29184 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.29912 215.3
[M+Na]+ 511.28106 208.5
[M-H]- 487.28456 218.4
[M+NH4]+ 506.32566 220.1
[M+K]+ 527.25500 210.3
[M+H-H2O]+ 471.28910 204.9
[M+HCOO]- 533.29004 232.9
[M+CH3COO]- 547.30569 254.5
[M+Na-2H]- 509.26651 207.4
[M]+ 488.29129 208.5
[M]- 488.29239 208.5
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.