CID 71463699

54046-89-8

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-QXWMMVLTSA-N
Compound name
(4S,4aR,5R,5aS,11aS,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

0
Patents

476.09863 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.10591 198.3
[M+Na]+ 499.08785 207.6
[M-H]- 475.09135 200.2
[M+NH4]+ 494.13245 211.8
[M+K]+ 515.06179 204.5
[M+H-H2O]+ 459.09589 195.3
[M+HCOO]- 521.09683 202.4
[M+CH3COO]- 535.11248 243.7
[M+Na-2H]- 497.07330 198.5
[M]+ 476.09808 199.6
[M]- 476.09918 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.