CID 11686401

Schembl14078684

Structural Information

Molecular Formula
C39H45N5O9S
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)NS(=O)(=O)C3=CC(=C(C=C3)O)C(=O)O)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C39H45N5O9S/c45-33-20-19-28(21-29(33)39(48)49)54(50,51)43-36-22-32(38(47)41-31-16-8-10-18-35(31)53-25-27-13-5-2-6-14-27)44(42-36)23-37(46)40-30-15-7-9-17-34(30)52-24-26-11-3-1-4-12-26/h1-6,11-14,19-22,30-31,34-35,45H,7-10,15-18,23-25H2,(H,40,46)(H,41,47)(H,42,43)(H,48,49)/t30-,31-,34-,35-/m0/s1
InChIKey
SYVNUUHWBLMWTL-YVYLOCOQSA-N
Compound name
2-hydroxy-5-[[1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[(1S,2S)-2-phenylmethoxycyclohexyl]carbamoyl]pyrazol-3-yl]sulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

759.2938 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.30108 254.5
[M+Na]+ 782.28302 247.3
[M-H]- 758.28652 264.2
[M+NH4]+ 777.32762 244.6
[M+K]+ 798.25696 245.8
[M+H-H2O]+ 742.29106 242.2
[M+HCOO]- 804.29200 258.1
[M+CH3COO]- 818.30765 286.9
[M+Na-2H]- 780.26847 278.6
[M]+ 759.29325 250.8
[M]- 759.29435 250.8
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