CID 16074280

Schembl14078617

Structural Information

Molecular Formula
C46H64N6O8
SMILES
COC(=O)CCCCCNC(=O)CCCCCNC(=O)C1=NN(C(=C1)C(=O)N[C@H]2CCCC[C@@H]2OCC3=CC=CC=C3)CC(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5
InChI
InChI=1S/C46H64N6O8/c1-58-44(55)27-11-5-16-28-47-42(53)26-10-4-17-29-48-45(56)38-30-39(46(57)50-37-23-13-15-25-41(37)60-33-35-20-8-3-9-21-35)52(51-38)31-43(54)49-36-22-12-14-24-40(36)59-32-34-18-6-2-7-19-34/h2-3,6-9,18-21,30,36-37,40-41H,4-5,10-17,22-29,31-33H2,1H3,(H,47,53)(H,48,56)(H,49,54)(H,50,57)/t36-,37-,40-,41-/m0/s1
InChIKey
NUQFFXHHWCHUHY-INYRUHCESA-N
Compound name
methyl 6-[6-[[1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carbonyl]amino]hexanoylamino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

828.4786 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.48588 280.6
[M+Na]+ 851.46782 267.4
[M-H]- 827.47132 287.8
[M+NH4]+ 846.51242 268.2
[M+K]+ 867.44176 266.4
[M+H-H2O]+ 811.47586 265.2
[M+HCOO]- 873.47680 288.5
[M+CH3COO]- 887.49245 308.5
[M+Na-2H]- 849.45327 303.2
[M]+ 828.47805 278.5
[M]- 828.47915 278.5
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