CID 16730007

Schembl13538721

Structural Information

Molecular Formula
C34H34N4O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=CC=C3)CC4=CC5=C(C=C4)NN=C5)CC6=CC=CC=C6)O)O
InChI
InChI=1S/C34H34N4O3/c39-32-30(19-24-10-4-1-5-11-24)37(22-26-14-8-3-9-15-26)34(41)38(23-27-16-17-29-28(18-27)21-35-36-29)31(33(32)40)20-25-12-6-2-7-13-25/h1-18,21,30-33,39-40H,19-20,22-23H2,(H,35,36)/t30-,31-,32+,33+/m1/s1
InChIKey
KTOXAGUTEQJEGM-FYZVQMPESA-N
Compound name
(4R,5S,6S,7R)-1,4,7-tribenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

546.26306 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.27034 241.6
[M+Na]+ 569.25228 246.2
[M-H]- 545.25578 250.0
[M+NH4]+ 564.29688 240.8
[M+K]+ 585.22622 240.5
[M+H-H2O]+ 529.26032 227.5
[M+HCOO]- 591.26126 250.5
[M+CH3COO]- 605.27691 244.8
[M+Na-2H]- 567.23773 237.1
[M]+ 546.26251 235.8
[M]- 546.26361 235.8
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