CID 491576

Schembl13707996

Structural Information

Molecular Formula
C39H59N5O9S2
SMILES
CCCC(C(=O)C(=O)NCC(=O)NC(C1=CC=CC=C1)C(=O)OC(C)(C)C)NC(=O)C(CC2SCCS2)NC(=O)C(C3CCCCC3)NC(=O)OCC(C)C
InChI
InChI=1S/C39H59N5O9S2/c1-7-14-27(33(46)36(49)40-22-29(45)43-32(26-17-12-9-13-18-26)37(50)53-39(4,5)6)41-34(47)28(21-30-54-19-20-55-30)42-35(48)31(25-15-10-8-11-16-25)44-38(51)52-23-24(2)3/h9,12-13,17-18,24-25,27-28,30-32H,7-8,10-11,14-16,19-23H2,1-6H3,(H,40,49)(H,41,47)(H,42,48)(H,43,45)(H,44,51)
InChIKey
ZNXHHDLYYFSAAY-UHFFFAOYSA-N
Compound name
tert-butyl 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-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

805.3754 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.38268 267.4
[M+Na]+ 828.36462 271.4
[M-H]- 804.36812 273.5
[M+NH4]+ 823.40922 272.3
[M+K]+ 844.33856 265.9
[M+H-H2O]+ 788.37266 247.0
[M+HCOO]- 850.37360 272.9
[M+CH3COO]- 864.38925 301.0
[M+Na-2H]- 826.35007 299.6
[M]+ 805.37485 311.5
[M]- 805.37595 311.5
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