CID 170454169

(4ar,5s,5ar,12as)-4-(dimethylamino)-3,4,5,10,11,12a-hexahydroxy-6-methylidene-1,12-dioxo-5,5a-dihydro-4ah-tetracene-2-carboxamide

Structural Information

Molecular Formula
C22H22N2O9
SMILES
CN(C)C1([C@@H]2[C@H]([C@@H]3C(=C)C4=C(C(=CC=C4)O)C(=C3C(=O)[C@@]2(C(=O)C(=C1O)C(=O)N)O)O)O)O
InChI
InChI=1S/C22H22N2O9/c1-7-8-5-4-6-9(25)11(8)14(26)12-10(7)15(27)16-21(32,17(12)28)18(29)13(20(23)31)19(30)22(16,33)24(2)3/h4-6,10,15-16,25-27,30,32-33H,1H2,2-3H3,(H2,23,31)/t10-,15+,16-,21+,22?/m1/s1
InChIKey
GJXJQAUIDXYCQD-YBWIIXIOSA-N
Compound name
(4aR,5S,5aR,12aS)-4-(dimethylamino)-3,4,5,10,11,12a-hexahydroxy-6-methylidene-1,12-dioxo-5,5a-dihydro-4aH-tetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.13254 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.139816 199.2
[M+Na]+ 481.121758 207.0
[M-H]- 457.125264 198.6
[M+NH4]+ 476.166363 210.9
[M+K]+ 497.095698 205.5
[M+H-H2O]+ 441.129800 194.6
[M+HCOO]- 503.130741 205.4
[M+CH3COO]- 517.146391 240.0
[M+Na-2H]- 479.107206 199.7
[M]+ 458.13199142 198.2
[M]- 458.13308858 198.2
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.