CID 468879

201594-23-2

Structural Information

Molecular Formula
C20H20N2O6
SMILES
COC1=CC(=CC(=C1N)N)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)O
InChI
InChI=1S/C20H20N2O6/c1-25-15-3-8(2-12(21)18(15)22)16-9-4-13-14(28-7-27-13)5-10(9)19(23)11-6-26-20(24)17(11)16/h2-5,11,16-17,19,23H,6-7,21-22H2,1H3/t11-,16+,17-,19+/m0/s1
InChIKey
PENKJPXZIZRPSK-WUMIZFIASA-N
Compound name
(5S,5aR,8aR,9R)-9-(3,4-diamino-5-methoxyphenyl)-5-hydroxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.13214 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.13942 187.3
[M+Na]+ 407.12136 195.6
[M-H]- 383.12486 197.4
[M+NH4]+ 402.16596 200.3
[M+K]+ 423.09530 194.5
[M+H-H2O]+ 367.12940 182.5
[M+HCOO]- 429.13034 201.8
[M+CH3COO]- 443.14599 197.8
[M+Na-2H]- 405.10681 187.4
[M]+ 384.13159 189.1
[M]- 384.13269 189.1
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.