CID 170456292

(4ar,5ar,12as)-4,7-bis(dimethylamino)-3,4,10,11,12a-pentahydroxy-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide

Structural Information

Molecular Formula
C23H27N3O8
SMILES
CN(C)C1=C2C[C@H]3C[C@@H]4[C@](C(=O)C3=C(C2=C(C=C1)O)O)(C(=O)C(=C(C4(N(C)C)O)O)C(=O)N)O
InChI
InChI=1S/C23H27N3O8/c1-25(2)11-5-6-12(27)15-10(11)7-9-8-13-22(33,18(29)14(9)17(15)28)19(30)16(21(24)32)20(31)23(13,34)26(3)4/h5-6,9,13,27-28,31,33-34H,7-8H2,1-4H3,(H2,24,32)/t9-,13+,22-,23?/m0/s1
InChIKey
JOXJCAMDACVBKC-YFTIOICVSA-N
Compound name
(4aR,5aR,12aS)-4,7-bis(dimethylamino)-3,4,10,11,12a-pentahydroxy-1,12-dioxo-4a,5,5a,6-tetrahydrotetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.1798 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.187076 203.0
[M+Na]+ 496.169018 209.2
[M-H]- 472.172524 204.4
[M+NH4]+ 491.213623 214.9
[M+K]+ 512.142958 209.5
[M+H-H2O]+ 456.177060 197.7
[M+HCOO]- 518.178001 211.6
[M+CH3COO]- 532.193651 249.2
[M+Na-2H]- 494.154466 203.8
[M]+ 473.17925142 203.1
[M]- 473.18034858 203.1
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.