CID 491558

Schembl14601789

Structural Information

Molecular Formula
C38H50ClN5O9
SMILES
CCCC(C(=O)C(=O)NCC(=O)NC(C1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)Cl)NC(=O)[C@H](C3CCCCC3)NC(=O)OCC(C)C
InChI
InChI=1S/C38H50ClN5O9/c1-4-11-28(33(46)36(49)40-21-30(45)43-32(37(50)51)26-14-9-6-10-15-26)41-34(47)29(20-24-16-18-27(39)19-17-24)42-35(48)31(25-12-7-5-8-13-25)44-38(52)53-22-23(2)3/h6,9-10,14-19,23,25,28-29,31-32H,4-5,7-8,11-13,20-22H2,1-3H3,(H,40,49)(H,41,47)(H,42,48)(H,43,45)(H,44,52)(H,50,51)/t28?,29-,31-,32?/m0/s1
InChIKey
VJVJQSWNPZYTKI-WBVOFJQMSA-N
Compound name
2-[[2-[[3-[[(2S)-3-(4-chlorophenyl)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

755.3297 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.33698 253.3
[M+Na]+ 778.31892 254.5
[M-H]- 754.32242 257.7
[M+NH4]+ 773.36352 256.6
[M+K]+ 794.29286 247.4
[M+H-H2O]+ 738.32696 231.1
[M+HCOO]- 800.32790 257.7
[M+CH3COO]- 814.34355 297.5
[M+Na-2H]- 776.30437 289.1
[M]+ 755.32915 292.0
[M]- 755.33025 292.0
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

patents stripe