CID 54686890

Schembl2612840

Structural Information

Molecular Formula
C27H25FN2O7
SMILES
CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)C5=CC=C(C=C5)F
InChI
InChI=1S/C27H25FN2O7/c1-30(2)21-16-10-12-9-15-14(11-3-5-13(28)6-4-11)7-8-17(31)19(15)22(32)18(12)24(34)27(16,37)25(35)20(23(21)33)26(29)36/h3-8,12,16,21,31-32,35,37H,9-10H2,1-2H3,(H2,29,36)/t12-,16-,21-,27-/m0/s1
InChIKey
QRTSHSXPYXKPOI-GIILHLCXSA-N
Compound name
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(4-fluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

508.16458 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.17186 217.5
[M+Na]+ 531.15380 224.1
[M-H]- 507.15730 220.8
[M+NH4]+ 526.19840 225.9
[M+K]+ 547.12774 220.9
[M+H-H2O]+ 491.16184 208.0
[M+HCOO]- 553.16278 224.7
[M+CH3COO]- 567.17843 252.3
[M+Na-2H]- 529.13925 215.2
[M]+ 508.16403 214.7
[M]- 508.16513 214.7
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

patents stripe