CID 491596

Schembl13708012

Structural Information

Molecular Formula
C39H59N5O9
SMILES
CCCC(C(=O)C(=O)NCC(=O)NC(C1=CC=CC=C1)C(=O)OC(C)(C)C)NC(=O)C(CC2CC2)NC(=O)C(C3CCCCC3)NC(=O)OCC(C)C
InChI
InChI=1S/C39H59N5O9/c1-7-14-28(33(46)36(49)40-22-30(45)43-32(27-17-12-9-13-18-27)37(50)53-39(4,5)6)41-34(47)29(21-25-19-20-25)42-35(48)31(26-15-10-8-11-16-26)44-38(51)52-23-24(2)3/h9,12-13,17-18,24-26,28-29,31-32H,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
NIJOMRFPOGDFCL-UHFFFAOYSA-N
Compound name
tert-butyl 2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-cyclopropylpropanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

741.4313 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.43858 241.2
[M+Na]+ 764.42052 260.6
[M-H]- 740.42402 258.4
[M+NH4]+ 759.46512 259.7
[M+K]+ 780.39446 254.4
[M+H-H2O]+ 724.42856 245.9
[M+HCOO]- 786.42950 233.4
[M+CH3COO]- 800.44515 296.6
[M+Na-2H]- 762.40597 284.0
[M]+ 741.43075 240.9
[M]- 741.43185 240.9
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