CID 491597

Schembl13708013

Structural Information

Molecular Formula
C35H51N5O9
SMILES
CCCC(C(=O)C(=O)NCC(=O)NC(C1=CC=CC=C1)C(=O)O)NC(=O)C(CC2CC2)NC(=O)C(C3CCCCC3)NC(=O)OCC(C)C
InChI
InChI=1S/C35H51N5O9/c1-4-11-25(30(42)33(45)36-19-27(41)39-29(34(46)47)24-14-9-6-10-15-24)37-31(43)26(18-22-16-17-22)38-32(44)28(23-12-7-5-8-13-23)40-35(48)49-20-21(2)3/h6,9-10,14-15,21-23,25-26,28-29H,4-5,7-8,11-13,16-20H2,1-3H3,(H,36,45)(H,37,43)(H,38,44)(H,39,41)(H,40,48)(H,46,47)
InChIKey
ZHVMEZXHKSSDJL-UHFFFAOYSA-N
Compound name
2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-cyclopropylpropanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

685.36865 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.37593 241.5
[M+Na]+ 708.35787 243.5
[M-H]- 684.36137 249.5
[M+NH4]+ 703.40247 249.1
[M+K]+ 724.33181 236.8
[M+H-H2O]+ 668.36591 231.0
[M+HCOO]- 730.36685 225.1
[M+CH3COO]- 744.38250 286.1
[M+Na-2H]- 706.34332 276.2
[M]+ 685.36810 274.9
[M]- 685.36920 274.9
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