CID 491574

Schembl13707992

Structural Information

Molecular Formula
C35H49N7O9
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](C3CCCCC3)NC(=O)OC(C)(C)C
InChI
InChI=1S/C35H49N7O9/c1-5-12-24(29(44)32(47)37-19-26(43)41-28(33(48)49)22-15-10-7-11-16-22)39-30(45)25(17-23-18-36-20-38-23)40-31(46)27(21-13-8-6-9-14-21)42-34(50)51-35(2,3)4/h7,10-11,15-16,18,20-21,24-25,27-28H,5-6,8-9,12-14,17,19H2,1-4H3,(H,36,38)(H,37,47)(H,39,45)(H,40,46)(H,41,43)(H,42,50)(H,48,49)/t24?,25-,27-,28-/m0/s1
InChIKey
PEQFTMOYUYNHNH-ILXHYJSTSA-N
Compound name
(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

711.3592 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.36648 250.2
[M+Na]+ 734.34842 250.2
[M-H]- 710.35192 251.1
[M+NH4]+ 729.39302 251.9
[M+K]+ 750.32236 245.7
[M+H-H2O]+ 694.35646 226.1
[M+HCOO]- 756.35740 252.9
[M+CH3COO]- 770.37305 287.0
[M+Na-2H]- 732.33387 275.2
[M]+ 711.35865 282.5
[M]- 711.35975 282.5
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