CID 16729988

Schembl14459860

Structural Information

Molecular Formula
C35H35N5O5
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C(=O)O)CC4=CC5=C(C=C4)NN=C5N)CC6=CC=CC=C6)O)O
InChI
InChI=1S/C35H35N5O5/c36-33-27-17-25(14-15-28(27)37-38-33)21-40-30(19-23-10-5-2-6-11-23)32(42)31(41)29(18-22-8-3-1-4-9-22)39(35(40)45)20-24-12-7-13-26(16-24)34(43)44/h1-17,29-32,41-42H,18-21H2,(H,43,44)(H3,36,37,38)/t29-,30-,31+,32+/m1/s1
InChIKey
GQRVGPZPLRJCIJ-ZRTHHSRSSA-N
Compound name
3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

605.2638 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.27108 252.5
[M+Na]+ 628.25302 256.0
[M-H]- 604.25652 260.5
[M+NH4]+ 623.29762 248.6
[M+K]+ 644.22696 253.2
[M+H-H2O]+ 588.26106 238.9
[M+HCOO]- 650.26200 259.8
[M+CH3COO]- 664.27765 254.4
[M+Na-2H]- 626.23847 246.2
[M]+ 605.26325 246.7
[M]- 605.26435 246.7
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