CID 491579

Schembl13707994

Structural Information

Molecular Formula
C35H51N5O9S2
SMILES
CCCC(C(=O)C(=O)NCC(=O)NC(C1=CC=CC=C1)C(=O)O)NC(=O)C(CC2SCCS2)NC(=O)C(C3CCCCC3)NC(=O)OCC(C)C
InChI
InChI=1S/C35H51N5O9S2/c1-4-11-24(30(42)33(45)36-19-26(41)39-29(34(46)47)23-14-9-6-10-15-23)37-31(43)25(18-27-50-16-17-51-27)38-32(44)28(22-12-7-5-8-13-22)40-35(48)49-20-21(2)3/h6,9-10,14-15,21-22,24-25,27-29H,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
WSNJYSNNBVYSQQ-UHFFFAOYSA-N
Compound name
2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dithiolan-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

749.3128 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.32008 261.8
[M+Na]+ 772.30202 264.8
[M-H]- 748.30552 267.0
[M+NH4]+ 767.34662 266.3
[M+K]+ 788.27596 261.5
[M+H-H2O]+ 732.31006 241.6
[M+HCOO]- 794.31100 267.0
[M+CH3COO]- 808.32665 290.4
[M+Na-2H]- 770.28747 293.2
[M]+ 749.31225 305.2
[M]- 749.31335 305.2
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