CID 491644

Schembl13708068

Structural Information

Molecular Formula
C39H49N5O9
SMILES
C1CCC(CC1)C(C(=O)NC(CC2CC2)C(=O)NC(CC3CC3)C(=O)C(=O)NCC(=O)NC(C4=CC=CC=C4)C(=O)O)NC(=O)C(C5=CC=CC=C5)O
InChI
InChI=1S/C39H49N5O9/c45-30(43-32(39(52)53)26-12-6-2-7-13-26)22-40-37(50)34(47)28(20-23-16-17-23)41-35(48)29(21-24-18-19-24)42-36(49)31(25-10-4-1-5-11-25)44-38(51)33(46)27-14-8-3-9-15-27/h2-3,6-9,12-15,23-25,28-29,31-33,46H,1,4-5,10-11,16-22H2,(H,40,50)(H,41,48)(H,42,49)(H,43,45)(H,44,51)(H,52,53)
InChIKey
VDKCLKYNJLJKSS-UHFFFAOYSA-N
Compound name
2-[[2-[[3-[[2-[[2-cyclohexyl-2-[(2-hydroxy-2-phenylacetyl)amino]acetyl]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

731.353 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.36028 239.4
[M+Na]+ 754.34222 244.6
[M-H]- 730.34572 243.8
[M+NH4]+ 749.38682 243.4
[M+K]+ 770.31616 238.0
[M+H-H2O]+ 714.35026 216.0
[M+HCOO]- 776.35120 244.8
[M+CH3COO]- 790.36685 285.9
[M+Na-2H]- 752.32767 271.6
[M]+ 731.35245 271.7
[M]- 731.35355 271.7
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