CID 95566020

H-ala-leu-tyr-leu-bna

Structural Information

Molecular Formula
C34H45N5O5
SMILES
C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)NC2=CC3=CC=CC=C3C=C2)N
InChI
InChI=1S/C34H45N5O5/c1-20(2)16-28(32(42)36-26-13-12-24-8-6-7-9-25(24)19-26)38-34(44)30(18-23-10-14-27(40)15-11-23)39-33(43)29(17-21(3)4)37-31(41)22(5)35/h6-15,19-22,28-30,40H,16-18,35H2,1-5H3,(H,36,42)(H,37,41)(H,38,44)(H,39,43)/t22-,28-,29-,30-/m0/s1
InChIKey
HPENHHPPSCNZGA-BJPINVTDSA-N
Compound name
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

603.34204 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.34932 248.5
[M+Na]+ 626.33126 241.9
[M-H]- 602.33476 251.1
[M+NH4]+ 621.37586 247.8
[M+K]+ 642.30520 242.8
[M+H-H2O]+ 586.33930 238.3
[M+HCOO]- 648.34024 260.3
[M+CH3COO]- 662.35589 278.2
[M+Na-2H]- 624.31671 239.5
[M]+ 603.34149 245.7
[M]- 603.34259 245.7
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.