CID 11498481

Schembl14078504

Structural Information

Molecular Formula
C38H45N5O5S
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)NCC3=CC=CS3)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C38H45N5O5S/c44-36(40-30-17-7-9-19-34(30)47-25-27-12-3-1-4-13-27)24-43-33(22-32(42-43)37(45)39-23-29-16-11-21-49-29)38(46)41-31-18-8-10-20-35(31)48-26-28-14-5-2-6-15-28/h1-6,11-16,21-22,30-31,34-35H,7-10,17-20,23-26H2,(H,39,45)(H,40,44)(H,41,46)/t30-,31-,34-,35-/m0/s1
InChIKey
UJLZLSJGAOSITE-YVYLOCOQSA-N
Compound name
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(thiophen-2-ylmethyl)pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

683.31415 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.32143 248.5
[M+Na]+ 706.30337 243.7
[M-H]- 682.30687 261.9
[M+NH4]+ 701.34797 245.8
[M+K]+ 722.27731 239.3
[M+H-H2O]+ 666.31141 236.4
[M+HCOO]- 728.31235 258.7
[M+CH3COO]- 742.32800 250.0
[M+Na-2H]- 704.28882 242.1
[M]+ 683.31360 246.1
[M]- 683.31470 246.1
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