CID 491650

Schembl13708074

Structural Information

Molecular Formula
C37H53N5O9
SMILES
CC(C)COC(=O)NC(C1CCCCC1)C(=O)N(C)C(CC2CC2)C(=O)NC(CC3CC3)C(=O)C(=O)NCC(=O)NC(C4=CC=CC=C4)C(=O)O
InChI
InChI=1S/C37H53N5O9/c1-22(2)21-51-37(50)41-30(25-10-6-4-7-11-25)35(47)42(3)28(19-24-16-17-24)33(45)39-27(18-23-14-15-23)32(44)34(46)38-20-29(43)40-31(36(48)49)26-12-8-5-9-13-26/h5,8-9,12-13,22-25,27-28,30-31H,4,6-7,10-11,14-21H2,1-3H3,(H,38,46)(H,39,45)(H,40,43)(H,41,50)(H,48,49)
InChIKey
NRBGWZQULLFDCQ-UHFFFAOYSA-N
Compound name
2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-methylamino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

711.38434 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.39162 240.5
[M+Na]+ 734.37356 244.9
[M-H]- 710.37706 245.0
[M+NH4]+ 729.41816 260.4
[M+K]+ 750.34750 237.3
[M+H-H2O]+ 694.38160 218.8
[M+HCOO]- 756.38254 238.2
[M+CH3COO]- 770.39819 287.0
[M+Na-2H]- 732.35901 273.2
[M]+ 711.38379 271.9
[M]- 711.38489 271.9
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