CID 54719887

Lmpk07000006

Structural Information

Molecular Formula
C20H14ClNO8
SMILES
CC1=C2CC3C(=O)C(=C(C(=O)[C@]3(C(=O)C2=C(C4=C(C=CC(=C14)Cl)O)O)O)C(=O)N)O
InChI
InChI=1S/C20H14ClNO8/c1-5-6-4-7-14(24)16(26)13(19(22)29)18(28)20(7,30)17(27)11(6)15(25)12-9(23)3-2-8(21)10(5)12/h2-3,7,23,25-26,30H,4H2,1H3,(H2,22,29)/t7?,20-/m0/s1
InChIKey
QVXDDJGWOXLKSL-NKJPJYLMSA-N
Compound name
(12aS)-7-chloro-3,10,11,12a-tetrahydroxy-6-methyl-1,4,12-trioxo-4a,5-dihydrotetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.0408 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.04808 189.6
[M+Na]+ 454.03002 201.0
[M-H]- 430.03352 191.6
[M+NH4]+ 449.07462 202.9
[M+K]+ 470.00396 196.6
[M+H-H2O]+ 414.03806 185.6
[M+HCOO]- 476.03900 195.7
[M+CH3COO]- 490.05465 229.5
[M+Na-2H]- 452.01547 190.5
[M]+ 431.04025 192.6
[M]- 431.04135 192.6
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.