CID 451796

Chembl2371768

Structural Information

Molecular Formula
C29H48N6O7
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CNCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)O)N
InChI
InChI=1S/C29H48N6O7/c1-16(2)24(28(40)35-25(17(3)4)29(41)42-7)34-23(37)15-31-14-22(36)21(13-20-11-9-8-10-12-20)33-27(39)19(6)32-26(38)18(5)30/h8-12,16-19,21-22,24-25,31,36H,13-15,30H2,1-7H3,(H,32,38)(H,33,39)(H,34,37)(H,35,40)/t18-,19-,21-,22-,24-,25-/m0/s1
InChIKey
CBBAFYRWNJIAKI-QJAPXLAMSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

592.35846 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.36574 222.4
[M+Na]+ 615.34768 240.9
[M-H]- 591.35118 240.7
[M+NH4]+ 610.39228 235.3
[M+K]+ 631.32162 234.4
[M+H-H2O]+ 575.35572 224.6
[M+HCOO]- 637.35666 199.8
[M+CH3COO]- 651.37231 277.9
[M+Na-2H]- 613.33313 280.9
[M]+ 592.35791 209.1
[M]- 592.35901 209.1
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.