CID 16730006

Schembl13538480

Structural Information

Molecular Formula
C32H40N5O7P
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CCCCOCP(=O)(O)O)CC3=CC4=C(C=C3)NN=C4N)CC5=CC=CC=C5)O)O
InChI
InChI=1S/C32H40N5O7P/c33-31-25-17-24(13-14-26(25)34-35-31)20-37-28(19-23-11-5-2-6-12-23)30(39)29(38)27(18-22-9-3-1-4-10-22)36(32(37)40)15-7-8-16-44-21-45(41,42)43/h1-6,9-14,17,27-30,38-39H,7-8,15-16,18-21H2,(H3,33,34,35)(H2,41,42,43)/t27-,28-,29+,30+/m1/s1
InChIKey
YZBXMLWSRBSQFU-XAZDILKDSA-N
Compound name
4-[(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]butoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

637.26654 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.27382 256.3
[M+Na]+ 660.25576 256.4
[M-H]- 636.25926 258.6
[M+NH4]+ 655.30036 250.8
[M+K]+ 676.22970 256.8
[M+H-H2O]+ 620.26380 241.0
[M+HCOO]- 682.26474 265.8
[M+CH3COO]- 696.28039 258.8
[M+Na-2H]- 658.24121 248.9
[M]+ 637.26599 251.9
[M]- 637.26709 251.9
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

patents stripe