CID 16730010

(4r,5s,6s,7r)-5,6-dihydroxy-4,7-bis[(4-hydroxyphenyl)methyl]-1,3-bis(1h-indazol-5-ylmethyl)-1,3-diazepan-2-one

Structural Information

Molecular Formula
C35H34N6O5
SMILES
C1=CC(=CC=C1C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC4=C(C=C3)NN=C4)CC5=CC6=C(C=C5)NN=C6)CC7=CC=C(C=C7)O)O)O)O
InChI
InChI=1S/C35H34N6O5/c42-27-7-1-21(2-8-27)15-31-33(44)34(45)32(16-22-3-9-28(43)10-4-22)41(20-24-6-12-30-26(14-24)18-37-39-30)35(46)40(31)19-23-5-11-29-25(13-23)17-36-38-29/h1-14,17-18,31-34,42-45H,15-16,19-20H2,(H,36,38)(H,37,39)/t31-,32-,33+,34+/m1/s1
InChIKey
MSCSHXUYKXRMEV-WZJLIZBTSA-N
Compound name
(4R,5S,6S,7R)-5,6-dihydroxy-4,7-bis[(4-hydroxyphenyl)methyl]-1,3-bis(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.2591 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.26638 251.7
[M+Na]+ 641.24832 258.0
[M-H]- 617.25182 258.6
[M+NH4]+ 636.29292 247.5
[M+K]+ 657.22226 252.6
[M+H-H2O]+ 601.25636 238.5
[M+HCOO]- 663.25730 256.0
[M+CH3COO]- 677.27295 253.6
[M+Na-2H]- 639.23377 245.3
[M]+ 618.25855 248.0
[M]- 618.25965 248.0
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

No patent data available for this compound.