CID 132466159

F858665

Structural Information

Molecular Formula
C22H23ClN2O8
SMILES
C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(C(=O)[C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)C(=O)N)N(C)C)O
InChI
InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,13,15,26-27,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,13?,15-,21-,22-/m0/s1
InChIKey
MEZHILPPWZDEFE-CMNNWKKISA-N
Compound name
(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-6,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.1143 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.121576 199.5
[M+Na]+ 501.103518 208.6
[M-H]- 477.107024 201.4
[M+NH4]+ 496.148123 213.1
[M+K]+ 517.077458 206.1
[M+H-H2O]+ 461.111560 196.4
[M+HCOO]- 523.112501 203.5
[M+CH3COO]- 537.128151 244.2
[M+Na-2H]- 499.088966 199.7
[M]+ 478.11375142 201.5
[M]- 478.11484858 201.5
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.