CID 10434320

Unii-jwf2n75yqj

Structural Information

Molecular Formula
C23H27ClN4O4
SMILES
C[C@@]1([C@@H]([C@H](C2=C(O1)C=CC(=C2)N)N(CC3=NC=CN3)C4=CC=C(C=C4)Cl)O)C(OC)OC
InChI
InChI=1S/C23H27ClN4O4/c1-23(22(30-2)31-3)21(29)20(17-12-15(25)6-9-18(17)32-23)28(13-19-26-10-11-27-19)16-7-4-14(24)5-8-16/h4-12,20-22,29H,13,25H2,1-3H3,(H,26,27)/t20-,21+,23+/m0/s1
InChIKey
XPQNJJQQAZIHMI-QZNHQXDQSA-N
Compound name
(2R,3R,4S)-6-amino-4-[4-chloro-N-(1H-imidazol-2-ylmethyl)anilino]-2-(dimethoxymethyl)-2-methyl-3,4-dihydrochromen-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

55
Patents

458.1721 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.17938 208.4
[M+Na]+ 481.16132 220.1
[M+NH4]+ 476.20592 215.3
[M+K]+ 497.13526 214.5
[M-H]- 457.16482 214.3
[M+Na-2H]- 479.14677 214.5
[M]+ 458.17155 212.0
[M]- 458.17265 212.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe