CID 448593

Chembl251481

Structural Information

Molecular Formula
C25H34N6O4
SMILES
C[C@H](C(=O)O)N[C@@H](CCC1=CC=CC=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC2=CC=CC=C2
InChI
InChI=1S/C25H34N6O4/c1-17(24(34)35)29-21(15-14-18-9-4-2-5-10-18)23(33)31-20(13-8-16-28-25(26)27)22(32)30-19-11-6-3-7-12-19/h2-7,9-12,17,20-21,29H,8,13-16H2,1H3,(H,30,32)(H,31,33)(H,34,35)(H4,26,27,28)/t17-,20+,21+/m1/s1
InChIKey
HDGWGGCPTVXRNA-QMMLZNLJSA-N
Compound name
(2R)-2-[[(2S)-1-[[(2S)-1-anilino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

482.26416 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.27144 216.6
[M+Na]+ 505.25338 211.8
[M-H]- 481.25688 219.9
[M+NH4]+ 500.29798 219.9
[M+K]+ 521.22732 211.3
[M+H-H2O]+ 465.26142 205.3
[M+HCOO]- 527.26236 236.5
[M+CH3COO]- 541.27801 254.9
[M+Na-2H]- 503.23883 212.3
[M]+ 482.26361 211.5
[M]- 482.26471 211.5
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.