CID 54681541

Einecs 259-844-5

Structural Information

Molecular Formula
C22H21ClN2O8
SMILES
CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3C(=C)C4=C(C(=CC=C4)O)C(=O)[C@]3(C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)Cl)O
InChI
InChI=1S/C22H21ClN2O8/c1-7-8-5-4-6-9(26)10(8)17(29)21(23)12(7)16(28)13-14(25(2)3)15(27)11(19(24)31)18(30)22(13,33)20(21)32/h4-6,12-14,16,26,28,30,33H,1H2,2-3H3,(H2,24,31)/t12-,13+,14-,16-,21+,22+/m0/s1
InChIKey
JHENWWQNUFJUPI-FSVUJOFVSA-N
Compound name
(4S,4aR,5R,5aS,11aR,12aR)-11a-chloro-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methylidene-3,11,12-trioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

476.09863 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.105906 198.3
[M+Na]+ 499.087848 207.6
[M-H]- 475.091354 200.2
[M+NH4]+ 494.132453 211.8
[M+K]+ 515.061788 204.5
[M+H-H2O]+ 459.095890 195.3
[M+HCOO]- 521.096831 202.4
[M+CH3COO]- 535.112481 243.7
[M+Na-2H]- 497.073296 198.5
[M]+ 476.09808142 199.6
[M]- 476.09917858 199.6
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.