CID 16730000

Schembl13538464

Structural Information

Molecular Formula
C35H46N5O7P
SMILES
CCOP(=O)(COCCCN1[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=CC=C5)OCC
InChI
InChI=1S/C35H46N5O7P/c1-3-46-48(44,47-4-2)24-45-19-11-18-39-30(21-25-12-7-5-8-13-25)32(41)33(42)31(22-26-14-9-6-10-15-26)40(35(39)43)23-27-16-17-29-28(20-27)34(36)38-37-29/h5-10,12-17,20,30-33,41-42H,3-4,11,18-19,21-24H2,1-2H3,(H3,36,37,38)/t30-,31-,32+,33+/m1/s1
InChIKey
MNTOQFCEJVLOKN-FYZVQMPESA-N
Compound name
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[3-(diethoxyphosphorylmethoxy)propyl]-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

679.3135 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.32078 267.2
[M+Na]+ 702.30272 266.8
[M-H]- 678.30622 271.2
[M+NH4]+ 697.34732 261.2
[M+K]+ 718.27666 267.6
[M+H-H2O]+ 662.31076 250.7
[M+HCOO]- 724.31170 278.4
[M+CH3COO]- 738.32735 269.6
[M+Na-2H]- 700.28817 259.1
[M]+ 679.31295 266.6
[M]- 679.31405 266.6
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