CID 505997

(4r,5s,6s,7r)-1-[(3-amino-1h-indazol-5-yl)methyl]-7-benzyl-3-butyl-5,6-dihydroxy-4-(p-tolylmethyl)-1,3-diazepan-2-one

Structural Information

Molecular Formula
C32H39N5O3
SMILES
CCCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CC2=CC3=C(C=C2)NN=C3N)CC4=CC=CC=C4)O)O)CC5=CC=C(C=C5)C
InChI
InChI=1S/C32H39N5O3/c1-3-4-16-36-27(19-23-12-10-21(2)11-13-23)29(38)30(39)28(18-22-8-6-5-7-9-22)37(32(36)40)20-24-14-15-26-25(17-24)31(33)35-34-26/h5-15,17,27-30,38-39H,3-4,16,18-20H2,1-2H3,(H3,33,34,35)/t27-,28-,29+,30+/m1/s1
InChIKey
SYAHBFYGEFUYJF-XAZDILKDSA-N
Compound name
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-7-benzyl-3-butyl-5,6-dihydroxy-4-[(4-methylphenyl)methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

541.3053 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.31258 243.4
[M+Na]+ 564.29452 248.5
[M-H]- 540.29802 249.4
[M+NH4]+ 559.33912 243.6
[M+K]+ 580.26846 244.1
[M+H-H2O]+ 524.30256 230.1
[M+HCOO]- 586.30350 252.6
[M+CH3COO]- 600.31915 246.7
[M+Na-2H]- 562.27997 236.7
[M]+ 541.30475 239.3
[M]- 541.30585 239.3
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.