CID 16074263

Schembl14078593

Structural Information

Molecular Formula
C45H62N6O8
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)NCCCCCC(=O)NCCCCCC(=O)O)C(=O)N[C@H]3CCCC[C@@H]3OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C45H62N6O8/c52-41(46-27-15-4-10-26-43(54)55)25-9-3-16-28-47-44(56)37-29-38(45(57)49-36-22-12-14-24-40(36)59-32-34-19-7-2-8-20-34)51(50-37)30-42(53)48-35-21-11-13-23-39(35)58-31-33-17-5-1-6-18-33/h1-2,5-8,17-20,29,35-36,39-40H,3-4,9-16,21-28,30-32H2,(H,46,52)(H,47,56)(H,48,53)(H,49,57)(H,54,55)/t35-,36-,39-,40-/m0/s1
InChIKey
HACZJWXWIQIHNR-KEAHXZLPSA-N
Compound name
6-[6-[[1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carbonyl]amino]hexanoylamino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

814.4629 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.47018 274.8
[M+Na]+ 837.45212 261.6
[M-H]- 813.45562 281.1
[M+NH4]+ 832.49672 262.4
[M+K]+ 853.42606 260.3
[M+H-H2O]+ 797.46016 260.0
[M+HCOO]- 859.46110 281.7
[M+CH3COO]- 873.47675 305.0
[M+Na-2H]- 835.43757 299.0
[M]+ 814.46235 271.0
[M]- 814.46345 271.0
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