CID 491660

Schembl13708086

Structural Information

Molecular Formula
C35H45N5O9
SMILES
C#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/C35H45N5O9/c1-2-17-49-35(48)40-28(23-9-5-3-6-10-23)32(44)38-26(19-22-15-16-22)31(43)37-25(18-21-13-14-21)30(42)33(45)36-20-27(41)39-29(34(46)47)24-11-7-4-8-12-24/h1,4,7-8,11-12,21-23,25-26,28-29H,3,5-6,9-10,13-20H2,(H,36,45)(H,37,43)(H,38,44)(H,39,41)(H,40,48)(H,46,47)
InChIKey
UXXDSVYDXQXPPN-UHFFFAOYSA-N
Compound name
2-[[2-[[3-[[2-[[2-cyclohexyl-2-(prop-2-ynoxycarbonylamino)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

3
Patents

679.3217 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.32898 220.8
[M+Na]+ 702.31092 222.6
[M-H]- 678.31442 227.0
[M+NH4]+ 697.35552 212.5
[M+K]+ 718.28486 215.7
[M+H-H2O]+ 662.31896 216.0
[M+HCOO]- 724.31990 229.2
[M+CH3COO]- 738.33555 276.5
[M+Na-2H]- 700.29637 273.0
[M]+ 679.32115 219.5
[M]- 679.32225 219.5
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