CID 170454536

(4s,4as,5as,6s,12ar)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,5,12-trioxo-4a,5a-dihydro-4h-tetracene-2-carboxamide

Structural Information

Molecular Formula
C22H22N2O9
SMILES
C[C@@]1([C@H]2C(=O)[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O
InChI
InChI=1S/C22H22N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,25-26,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,21-,22+/m1/s1
InChIKey
FKUBYJHJPXYAEB-WLVRCMDPSA-N
Compound name
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,5,12-trioxo-4a,5a-dihydro-4H-tetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.13254 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.139816 198.2
[M+Na]+ 481.121758 206.4
[M-H]- 457.125264 199.0
[M+NH4]+ 476.166363 210.6
[M+K]+ 497.095698 205.5
[M+H-H2O]+ 441.129800 193.3
[M+HCOO]- 503.130741 205.9
[M+CH3COO]- 517.146391 241.5
[M+Na-2H]- 479.107206 199.2
[M]+ 458.13199142 198.8
[M]- 458.13308858 198.8
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.