CID 491578

Schembl13707993

Structural Information

Molecular Formula
C40H61N5O9S2
SMILES
CCCC(C(=O)C(=O)NCC(=O)NC(C1=CC=CC=C1)C(=O)OC(C)(C)C)NC(=O)C(CC2SCCCS2)NC(=O)C(C3CCCCC3)NC(=O)OCC(C)C
InChI
InChI=1S/C40H61N5O9S2/c1-7-15-28(34(47)37(50)41-23-30(46)44-33(27-18-12-9-13-19-27)38(51)54-40(4,5)6)42-35(48)29(22-31-55-20-14-21-56-31)43-36(49)32(26-16-10-8-11-17-26)45-39(52)53-24-25(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
YKFSLQJDEPYEJE-UHFFFAOYSA-N
Compound name
tert-butyl 2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(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

819.39105 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 820.39833 271.7
[M+Na]+ 842.38027 274.8
[M-H]- 818.38377 276.4
[M+NH4]+ 837.42487 275.8
[M+K]+ 858.35421 266.1
[M+H-H2O]+ 802.38831 250.9
[M+HCOO]- 864.38925 276.4
[M+CH3COO]- 878.40490 304.7
[M+Na-2H]- 840.36572 306.8
[M]+ 819.39050 315.3
[M]- 819.39160 315.3
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