CID 16729970

(4r,5s,6s,7r)-1-[(3-amino-1h-indazol-5-yl)methyl]-4,7-dibenzyl-3-[(4-benzyloxyphenyl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one

Structural Information

Molecular Formula
C41H41N5O4
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=C(C=C3)OCC4=CC=CC=C4)CC5=CC6=C(C=C5)NN=C6N)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C41H41N5O4/c42-40-34-22-32(18-21-35(34)43-44-40)26-46-37(24-29-12-6-2-7-13-29)39(48)38(47)36(23-28-10-4-1-5-11-28)45(41(46)49)25-30-16-19-33(20-17-30)50-27-31-14-8-3-9-15-31/h1-22,36-39,47-48H,23-27H2,(H3,42,43,44)/t36-,37-,38+,39+/m1/s1
InChIKey
IFWFHSCJJDPRGB-AJWAGCPHSA-N
Compound name
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[(4-phenylmethoxyphenyl)methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

667.31586 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.32314 268.5
[M+Na]+ 690.30508 271.3
[M-H]- 666.30858 279.2
[M+NH4]+ 685.34968 262.3
[M+K]+ 706.27902 266.7
[M+H-H2O]+ 650.31312 252.9
[M+HCOO]- 712.31406 276.3
[M+CH3COO]- 726.32971 269.2
[M+Na-2H]- 688.29053 262.2
[M]+ 667.31531 262.9
[M]- 667.31641 262.9
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.