CID 101033616

267244-12-2

Structural Information

Molecular Formula
C21H22N2O8
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)N)NC)O
InChI
InChI=1S/C21H22N2O8/c1-20(30)7-4-3-5-10(24)11(7)15(25)12-8(20)6-9-14(23-2)16(26)13(19(22)29)18(28)21(9,31)17(12)27/h3-5,8-9,14,23-25,28,30-31H,6H2,1-2H3,(H2,22,29)/t8-,9-,14-,20+,21-/m0/s1
InChIKey
ZCCFIIVCKYRLRU-SEWKDGPHSA-N
Compound name
(4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.1376 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.144876 194.5
[M+Na]+ 453.126818 202.5
[M-H]- 429.130324 193.9
[M+NH4]+ 448.171423 207.5
[M+K]+ 469.100758 199.6
[M+H-H2O]+ 413.134860 189.4
[M+HCOO]- 475.135801 201.9
[M+CH3COO]- 489.151451 232.2
[M+Na-2H]- 451.112266 196.6
[M]+ 430.13705142 192.5
[M]- 430.13814858 192.5
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.