CID 16074250

Schembl14078574

Structural Information

Molecular Formula
C43H54N6O9
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C43H54N6O9/c50-38(45-32-18-9-11-20-36(32)56-28-30-14-4-1-5-15-30)27-48-35(43(55)46-33-19-10-12-21-37(33)57-29-31-16-6-2-7-17-31)26-34(47-48)42(54)44-25-13-3-8-22-41(53)58-49-39(51)23-24-40(49)52/h1-2,4-7,14-17,26,32-33,36-37H,3,8-13,18-25,27-29H2,(H,44,54)(H,45,50)(H,46,55)/t32-,33-,36-,37-/m0/s1
InChIKey
ALTDVKUAMRVWQP-SEXBWERRSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 6-[[1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazole-3-carbonyl]amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

798.3952 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.40248 265.8
[M+Na]+ 821.38442 255.2
[M-H]- 797.38792 276.7
[M+NH4]+ 816.42902 255.2
[M+K]+ 837.35836 254.5
[M+H-H2O]+ 781.39246 251.7
[M+HCOO]- 843.39340 272.7
[M+CH3COO]- 857.40905 298.8
[M+Na-2H]- 819.36987 281.9
[M]+ 798.39465 261.8
[M]- 798.39575 261.8
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