CID 491595

Schembl13708011

Structural Information

Molecular Formula
C40H61N5O11
SMILES
CCCC(C(=O)C(=O)NCC(=O)NC(C1=CC=CC=C1)C(=O)OC(C)(C)C)NC(=O)C(CC2OCCCO2)NC(=O)C(C3CCCCC3)NC(=O)OCC(C)C
InChI
InChI=1S/C40H61N5O11/c1-7-15-28(34(47)37(50)41-23-30(46)44-33(27-18-12-9-13-19-27)38(51)56-40(4,5)6)42-35(48)29(22-31-53-20-14-21-54-31)43-36(49)32(26-16-10-8-11-17-26)45-39(52)55-24-25(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
MENIUNTUWRDOPN-UHFFFAOYSA-N
Compound name
tert-butyl 2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-(1,3-dioxan-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

787.43677 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.44405 283.8
[M+Na]+ 810.42599 280.7
[M-H]- 786.42949 286.8
[M+NH4]+ 805.47059 285.3
[M+K]+ 826.39993 276.6
[M+H-H2O]+ 770.43403 264.0
[M+HCOO]- 832.43497 285.8
[M+CH3COO]- 846.45062 306.8
[M+Na-2H]- 808.41144 318.5
[M]+ 787.43622 315.9
[M]- 787.43732 315.9
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