CID 170455078

(4s,4ar,5s,5ar,12ar)-1,5,10,11,12a-pentahydroxy-4-(methylamino)-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

Structural Information

Molecular Formula
C21H20N2O8
SMILES
CN[C@H]1[C@@H]2[C@H]([C@@H]3C(=C)C4=C(C(=CC=C4)O)C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O
InChI
InChI=1S/C21H20N2O8/c1-6-7-4-3-5-8(24)10(7)15(25)11-9(6)16(26)13-14(23-2)17(27)12(20(22)30)19(29)21(13,31)18(11)28/h3-5,9,13-14,16,23-26,29,31H,1H2,2H3,(H2,22,30)/t9-,13-,14+,16+,21+/m1/s1
InChIKey
LJFDTIVBRHBQOY-ANTYVFDHSA-N
Compound name
(4S,4aR,5S,5aR,12aR)-1,5,10,11,12a-pentahydroxy-4-(methylamino)-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.12198 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.129256 194.0
[M+Na]+ 451.111198 201.8
[M-H]- 427.114704 193.5
[M+NH4]+ 446.155803 205.1
[M+K]+ 467.085138 198.3
[M+H-H2O]+ 411.119240 188.5
[M+HCOO]- 473.120181 201.5
[M+CH3COO]- 487.135831 233.8
[M+Na-2H]- 449.096646 193.9
[M]+ 428.12143142 191.0
[M]- 428.12252858 191.0
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.