CID 3010813

Schembl13708098

Structural Information

Molecular Formula
C39H52N6O9
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2CCCCC2)NC(=O)C3=CC=CC(=C3C(=O)O)C
InChI
InChI=1S/C39H52N6O9/c1-5-13-27(33(47)38(52)41-21-29(46)44-31(34(40)48)24-15-8-6-9-16-24)42-36(50)28(20-22(2)3)43-37(51)32(25-17-10-7-11-18-25)45-35(49)26-19-12-14-23(4)30(26)39(53)54/h6,8-9,12,14-16,19,22,25,27-28,31-32H,5,7,10-11,13,17-18,20-21H2,1-4H3,(H2,40,48)(H,41,52)(H,42,50)(H,43,51)(H,44,46)(H,45,49)(H,53,54)/t27?,28-,31-,32-/m0/s1
InChIKey
QRUJMVLKNKNJHQ-JIWIFKLYSA-N
Compound name
2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

748.3796 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.38688 270.2
[M+Na]+ 771.36882 270.3
[M-H]- 747.37232 275.2
[M+NH4]+ 766.41342 273.5
[M+K]+ 787.34276 264.3
[M+H-H2O]+ 731.37686 247.2
[M+HCOO]- 793.37780 274.1
[M+CH3COO]- 807.39345 305.0
[M+Na-2H]- 769.35427 307.4
[M]+ 748.37905 311.7
[M]- 748.38015 311.7
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

patents stripe