CID 9830969

Ppi-1019

Structural Information

Molecular Formula
C36H54N6O5
SMILES
CC(C)C[C@H](C(=O)N)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC
InChI
InChI=1S/C36H54N6O5/c1-22(2)18-27(32(37)43)39-34(45)29(20-25-14-10-8-11-15-25)40-35(46)30(21-26-16-12-9-13-17-26)41-36(47)31(24(5)6)42-33(44)28(38-7)19-23(3)4/h8-17,22-24,27-31,38H,18-21H2,1-7H3,(H2,37,43)(H,39,45)(H,40,46)(H,41,47)(H,42,44)/t27-,28-,29-,30-,31-/m1/s1
InChIKey
TUSUWHFYKZZRIG-JQWMYKLHSA-N
Compound name
(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-methyl-2-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

772
Patents

650.4156 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.42288 265.3
[M+Na]+ 673.40482 253.7
[M-H]- 649.40832 248.4
[M+NH4]+ 668.44942 245.8
[M+K]+ 689.37876 258.2
[M+H-H2O]+ 633.41286 254.3
[M+HCOO]- 695.41380 213.8
[M+CH3COO]- 709.42945 291.2
[M+Na-2H]- 671.39027 251.0
[M]+ 650.41505 219.3
[M]- 650.41615 219.3
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