CID 46176644

1205538-83-5

Structural Information

Molecular Formula
C38H57N9O8
SMILES
CC[C@H](C)[C@H](C(=O)N[C@H]1CCCCNC1=O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC3=CC=CC=C3)N
InChI
InChI=1S/C38H57N9O8/c1-5-23(4)32(38(55)44-27-13-9-10-16-41-34(27)51)47-35(52)28(14-15-31(48)49)43-37(54)30(19-25-20-40-21-42-25)46-36(53)29(17-22(2)3)45-33(50)26(39)18-24-11-7-6-8-12-24/h6-8,11-12,20-23,26-30,32H,5,9-10,13-19,39H2,1-4H3,(H,40,42)(H,41,51)(H,43,54)(H,44,55)(H,45,50)(H,46,53)(H,47,52)(H,48,49)/t23-,26+,27-,28+,29-,30-,32+/m0/s1
InChIKey
GPDRWULXOJRYOR-XHGFRBTRSA-N
Compound name
(4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2R,3S)-3-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]pentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

51
Patents

767.433 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.44028 261.0
[M+Na]+ 790.42222 253.7
[M-H]- 766.42572 257.7
[M+NH4]+ 785.46682 258.7
[M+K]+ 806.39616 242.6
[M+H-H2O]+ 750.43026 232.8
[M+HCOO]- 812.43120 259.4
[M+CH3COO]- 826.44685 296.8
[M+Na-2H]- 788.40767 282.7
[M]+ 767.43245 291.2
[M]- 767.43355 291.2
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