CID 56841095

5714-81-8

Structural Information

Molecular Formula
C23H26N2O9
SMILES
C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCO)N(C)C)O
InChI
InChI=1S/C23H26N2O9/c1-22(33)9-5-4-6-12(27)13(9)17(28)14-10(22)7-11-16(25(2)3)18(29)15(21(32)24-8-26)20(31)23(11,34)19(14)30/h4-6,10-11,16,26-28,31,33-34H,7-8H2,1-3H3,(H,24,32)/t10-,11-,16-,22+,23-/m0/s1
InChIKey
ZYFQITXBBDHERI-VKKJJJSGSA-N
Compound name
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-N-(hydroxymethyl)-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.16382 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.17110 203.0
[M+Na]+ 497.15304 209.3
[M-H]- 473.15654 202.4
[M+NH4]+ 492.19764 214.2
[M+K]+ 513.12698 208.3
[M+H-H2O]+ 457.16108 197.8
[M+HCOO]- 519.16202 209.4
[M+CH3COO]- 533.17767 241.2
[M+Na-2H]- 495.13849 204.7
[M]+ 474.16327 203.3
[M]- 474.16437 203.3
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.