CID 515852

Chembl310124

Structural Information

Molecular Formula
C35H34N4O5
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C(=O)O)CC4=CC5=C(C=C4)NN=C5)CC6=CC=CC=C6)O)O
InChI
InChI=1S/C35H34N4O5/c40-32-30(18-23-8-3-1-4-9-23)38(21-25-12-7-13-27(16-25)34(42)43)35(44)39(22-26-14-15-29-28(17-26)20-36-37-29)31(33(32)41)19-24-10-5-2-6-11-24/h1-17,20,30-33,40-41H,18-19,21-22H2,(H,36,37)(H,42,43)/t30-,31-,32+,33+/m1/s1
InChIKey
IPSNCGJWCSQSPB-FYZVQMPESA-N
Compound name
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-2-oxo-1,3-diazepan-1-yl]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

590.2529 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.26018 248.6
[M+Na]+ 613.24212 252.1
[M-H]- 589.24562 256.4
[M+NH4]+ 608.28672 245.3
[M+K]+ 629.21606 248.5
[M+H-H2O]+ 573.25016 234.9
[M+HCOO]- 635.25110 255.3
[M+CH3COO]- 649.26675 250.8
[M+Na-2H]- 611.22757 242.5
[M]+ 590.25235 243.4
[M]- 590.25345 243.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.