CID 471484

Xz885

Structural Information

Molecular Formula
C37H38N6O3
SMILES
CC1=C2C=C(C=CC2=NN1)CN3[C@@H]([C@@H]([C@H]([C@H](N(C3=O)CC4=CC5=C(NN=C5C=C4)C)CC6=CC=CC=C6)O)O)CC7=CC=CC=C7
InChI
InChI=1S/C37H38N6O3/c1-23-29-17-27(13-15-31(29)40-38-23)21-42-33(19-25-9-5-3-6-10-25)35(44)36(45)34(20-26-11-7-4-8-12-26)43(37(42)46)22-28-14-16-32-30(18-28)24(2)39-41-32/h3-18,33-36,44-45H,19-22H2,1-2H3,(H,38,40)(H,39,41)/t33-,34-,35+,36+/m1/s1
InChIKey
NQIXIVMEARZZRW-NWJWHWDBSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(3-methyl-2H-indazol-5-yl)methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

614.30054 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.30782 257.2
[M+Na]+ 637.28976 264.4
[M-H]- 613.29326 265.6
[M+NH4]+ 632.33436 254.4
[M+K]+ 653.26370 257.1
[M+H-H2O]+ 597.29780 243.0
[M+HCOO]- 659.29874 263.2
[M+CH3COO]- 673.31439 259.5
[M+Na-2H]- 635.27521 249.3
[M]+ 614.29999 254.3
[M]- 614.30109 254.3
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.