CID 491575

Schembl13707995

Structural Information

Molecular Formula
C40H61N5O10S2
SMILES
CCCC(C(=O)C(=O)NCC(=O)NC(C1=CC=CC=C1)C(=O)OC(C)(C)C)NC(=O)C(CC2SCCCS2=O)NC(=O)C(C3CCCCC3)NC(=O)OCC(C)C
InChI
InChI=1S/C40H61N5O10S2/c1-7-15-28(34(47)37(50)41-23-30(46)44-33(27-18-12-9-13-19-27)38(51)55-40(4,5)6)42-35(48)29(22-31-56-20-14-21-57(31)53)43-36(49)32(26-16-10-8-11-17-26)45-39(52)54-24-25(2)3/h9,12-13,18-19,25-26,28-29,31-33H,7-8,10-11,14-17,20-24H2,1-6H3,(H,41,50)(H,42,48)(H,43,49)(H,44,46)(H,45,52)
InChIKey
HHASLQXZPJZIJH-UHFFFAOYSA-N
Compound name
tert-butyl 2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1-oxo-1,3-dithian-2-yl)propanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

835.386 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 836.39328 272.2
[M+Na]+ 858.37522 275.0
[M-H]- 834.37872 277.2
[M+NH4]+ 853.41982 276.2
[M+K]+ 874.34916 266.0
[M+H-H2O]+ 818.38326 251.6
[M+HCOO]- 880.38420 276.8
[M+CH3COO]- 894.39985 307.7
[M+Na-2H]- 856.36067 307.5
[M]+ 835.38545 314.8
[M]- 835.38655 314.8
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