CID 491661

Schembl13708087

Structural Information

Molecular Formula
C36H47N5O9
SMILES
CC#CCOC(=O)NC(C1CCCCC1)C(=O)NC(CC2CC2)C(=O)NC(CC3CC3)C(=O)C(=O)NCC(=O)NC(C4=CC=CC=C4)C(=O)O
InChI
InChI=1S/C36H47N5O9/c1-2-3-18-50-36(49)41-29(24-10-6-4-7-11-24)33(45)39-27(20-23-16-17-23)32(44)38-26(19-22-14-15-22)31(43)34(46)37-21-28(42)40-30(35(47)48)25-12-8-5-9-13-25/h5,8-9,12-13,22-24,26-27,29-30H,4,6-7,10-11,14-21H2,1H3,(H,37,46)(H,38,44)(H,39,45)(H,40,42)(H,41,49)(H,47,48)
InChIKey
VZCZFIBVBOAILU-UHFFFAOYSA-N
Compound name
2-[[2-[[3-[[2-[[2-(but-2-ynoxycarbonylamino)-2-cyclohexylacetyl]amino]-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

693.3374 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.34468 223.5
[M+Na]+ 716.32662 225.1
[M-H]- 692.33012 229.6
[M+NH4]+ 711.37122 214.9
[M+K]+ 732.30056 218.1
[M+H-H2O]+ 676.33466 218.7
[M+HCOO]- 738.33560 231.8
[M+CH3COO]- 752.35125 278.0
[M+Na-2H]- 714.31207 275.0
[M]+ 693.33685 271.9
[M]- 693.33795 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