CID 9891080

(2s,3r,4s)-6-amino-4-[n-(4-chlorophenyl)-n-(2-methyl-2h-tetrazol-5-ylmethyl)amino]-3,4-dihydro-2-dimethoxymethyl-3-hydroxy-2-methyl-2h-1-benzopyran

Structural Information

Molecular Formula
C22H27ClN6O4
SMILES
C[C@]1([C@@H]([C@H](C2=C(O1)C=CC(=C2)N)N(CC3=NN(N=N3)C)C4=CC=C(C=C4)Cl)O)C(OC)OC
InChI
InChI=1S/C22H27ClN6O4/c1-22(21(31-3)32-4)20(30)19(16-11-14(24)7-10-17(16)33-22)29(12-18-25-27-28(2)26-18)15-8-5-13(23)6-9-15/h5-11,19-21,30H,12,24H2,1-4H3/t19-,20+,22-/m0/s1
InChIKey
URYBOPNIACOOED-VWPQPMDRSA-N
Compound name
(2S,3R,4S)-6-amino-4-[4-chloro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

14
Patents

474.17822 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.18550 211.2
[M+Na]+ 497.16744 218.7
[M-H]- 473.17094 217.5
[M+NH4]+ 492.21204 217.0
[M+K]+ 513.14138 215.4
[M+H-H2O]+ 457.17548 199.9
[M+HCOO]- 519.17642 221.0
[M+CH3COO]- 533.19207 218.5
[M+Na-2H]- 495.15289 211.3
[M]+ 474.17767 216.9
[M]- 474.17877 216.9
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

No patent data available for this compound.