CID 168010307

Chembl5207595

Structural Information

Molecular Formula
C25H35N5O6
SMILES
C1=CC(=CC=C1CC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)CO)NC(=O)[C@@H](CC2=CC=C(C=C2)O)O)O
InChI
InChI=1S/C25H35N5O6/c26-25(27)28-13-1-2-18(15-31)29-23(35)21(12-7-16-3-8-19(32)9-4-16)30-24(36)22(34)14-17-5-10-20(33)11-6-17/h3-6,8-11,18,21-22,31-34H,1-2,7,12-15H2,(H,29,35)(H,30,36)(H4,26,27,28)/t18-,21-,22+/m0/s1
InChIKey
KUDMTGKUAJSKRF-YUXAGFNASA-N
Compound name
(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

501.25873 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.26601 218.5
[M+Na]+ 524.24795 214.6
[M-H]- 500.25145 218.6
[M+NH4]+ 519.29255 219.9
[M+K]+ 540.22189 213.6
[M+H-H2O]+ 484.25599 208.0
[M+HCOO]- 546.25693 234.2
[M+CH3COO]- 560.27258 251.1
[M+Na-2H]- 522.23340 212.5
[M]+ 501.25818 213.6
[M]- 501.25928 213.6
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.