CID 491666

Schembl13708093

Structural Information

Molecular Formula
C39H49N5O8
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)CC5=CC=CC=C5
InChI
InChI=1S/C39H49N5O8/c45-31(22-24-10-4-1-5-11-24)43-33(27-12-6-2-7-13-27)37(49)42-30(21-26-18-19-26)36(48)41-29(20-25-16-17-25)35(47)38(50)40-23-32(46)44-34(39(51)52)28-14-8-3-9-15-28/h1,3-5,8-11,14-15,25-27,29-30,33-34H,2,6-7,12-13,16-23H2,(H,40,50)(H,41,48)(H,42,49)(H,43,45)(H,44,46)(H,51,52)
InChIKey
PTMOPGJXPOYATA-UHFFFAOYSA-N
Compound name
2-[[2-[[3-[[2-[[2-cyclohexyl-2-[(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

715.3581 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.36538 215.6
[M+Na]+ 738.34732 206.0
[M-H]- 714.35082 223.3
[M+NH4]+ 733.39192 202.2
[M+K]+ 754.32126 206.3
[M+H-H2O]+ 698.35536 211.4
[M+HCOO]- 760.35630 225.8
[M+CH3COO]- 774.37195 284.7
[M+Na-2H]- 736.33277 270.5
[M]+ 715.35755 215.0
[M]- 715.35865 215.0
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

No patent data available for this compound.