CID 16729971

Schembl13538424

Structural Information

Molecular Formula
C49H50N5O7P
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=C(C=C3)OCP(=O)(OCC4=CC=CC=C4)OCC5=CC=CC=C5)CC6=CC7=C(C=C6)NN=C7N)CC8=CC=CC=C8)O)O
InChI
InChI=1S/C49H50N5O7P/c50-48-42-27-40(23-26-43(42)51-52-48)31-54-45(29-36-15-7-2-8-16-36)47(56)46(55)44(28-35-13-5-1-6-14-35)53(49(54)57)30-37-21-24-41(25-22-37)59-34-62(58,60-32-38-17-9-3-10-18-38)61-33-39-19-11-4-12-20-39/h1-27,44-47,55-56H,28-34H2,(H3,50,51,52)/t44-,45-,46+,47+/m1/s1
InChIKey
VSTNJLJRDOKYAL-XEOVLGQKSA-N
Compound name
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

851.3448 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.35208 293.9
[M+Na]+ 874.33402 290.5
[M-H]- 850.33752 304.6
[M+NH4]+ 869.37862 279.6
[M+K]+ 890.30796 291.0
[M+H-H2O]+ 834.34206 274.4
[M+HCOO]- 896.34300 301.9
[M+CH3COO]- 910.35865 290.6
[M+Na-2H]- 872.31947 285.4
[M]+ 851.34425 288.3
[M]- 851.34535 288.3
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