CID 54707087

Schembl2612853

Structural Information

Molecular Formula
C28H26N2O9
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=CC6=C(C=C5)OCO6
InChI
InChI=1S/C28H26N2O9/c1-30(2)22-15-8-12-7-14-13(11-3-6-17-18(9-11)39-10-38-17)4-5-16(31)20(14)23(32)19(12)25(34)28(15,37)26(35)21(24(22)33)27(29)36/h3-6,9,12,15,22,31-32,35,37H,7-8,10H2,1-2H3,(H2,29,36)/t12-,15-,22-,28-/m0/s1
InChIKey
LCTIEKRTTCUTQG-CDRINJCRSA-N
Compound name
(4S,4aS,5aR,12aR)-7-(1,3-benzodioxol-5-yl)-4-(dimethylamino)-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

25
Patents

534.1638 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.17108 221.6
[M+Na]+ 557.15302 227.2
[M-H]- 533.15652 228.5
[M+NH4]+ 552.19762 228.6
[M+K]+ 573.12696 227.4
[M+H-H2O]+ 517.16106 214.0
[M+HCOO]- 579.16200 226.8
[M+CH3COO]- 593.17765 227.4
[M+Na-2H]- 555.13847 251.9
[M]+ 534.16325 222.7
[M]- 534.16435 222.7
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