CID 10146049

182912-74-9

Structural Information

Molecular Formula
C33H43N5O8
SMILES
CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC(=O)O)C(=O)O)N
InChI
InChI=1S/C33H43N5O8/c1-20(2)16-23(34)32(44)38-15-9-14-27(38)31(43)36-25(18-22-12-7-4-8-13-22)29(41)35-24(17-21-10-5-3-6-11-21)30(42)37-26(33(45)46)19-28(39)40/h3-8,10-13,20,23-27H,9,14-19,34H2,1-2H3,(H,35,41)(H,36,43)(H,37,42)(H,39,40)(H,45,46)/t23-,24-,25-,26-,27-/m0/s1
InChIKey
RALAXQOLLAQGTI-IRGGMKSGSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

174
Patents

637.31116 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.31844 245.5
[M+Na]+ 660.30038 236.0
[M-H]- 636.30388 248.1
[M+NH4]+ 655.34498 241.5
[M+K]+ 676.27432 238.7
[M+H-H2O]+ 620.30842 235.6
[M+HCOO]- 682.30936 254.0
[M+CH3COO]- 696.32501 274.5
[M+Na-2H]- 658.28583 271.2
[M]+ 637.31061 281.0
[M]- 637.31171 281.0
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