CID 162345557

Ns00133181

Structural Information

Molecular Formula
C22H24N2O9
SMILES
C[C@]1(C2=C(C(=CC=C2)O)C(=O)O1)[C@H]3C[C@H]4[C@@H](C(=O)C(C(=O)[C@]4(C(=C3)O)O)(C(=O)N)O)N(C)C
InChI
InChI=1S/C22H24N2O9/c1-20(10-5-4-6-12(25)14(10)17(28)33-20)9-7-11-15(24(2)3)16(27)22(32,19(23)30)18(29)21(11,31)13(26)8-9/h4-6,8-9,11,15,25-26,31-32H,7H2,1-3H3,(H2,23,30)/t9-,11-,15-,20+,21-,22?/m0/s1
InChIKey
VDGWQVDRTDAURT-WFLKNGKKSA-N
Compound name
(4S,4aS,6S,8aS)-4-(dimethylamino)-2,8,8a-trihydroxy-6-[(1R)-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl]-1,3-dioxo-4,4a,5,6-tetrahydronaphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.1482 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.155476 197.6
[M+Na]+ 483.137418 205.1
[M-H]- 459.140924 202.5
[M+NH4]+ 478.182023 211.6
[M+K]+ 499.111358 204.9
[M+H-H2O]+ 443.145460 194.0
[M+HCOO]- 505.146401 207.4
[M+CH3COO]- 519.162051 238.2
[M+Na-2H]- 481.122866 198.9
[M]+ 460.14765142 198.5
[M]- 460.14874858 198.5
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.