CID 170455916

(4s,4ar,5ar,12ar)-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide

Structural Information

Molecular Formula
C23H27N3O8
SMILES
CN(C)[C@H]1[C@@H]2C([C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C)O
InChI
InChI=1S/C23H27N3O8/c1-25(2)10-5-6-11(27)12-8(10)7-9-13(18(12)29)20(31)23(34)15(17(9)28)16(26(3)4)19(30)14(21(23)32)22(24)33/h5-6,9,15-17,27-29,32,34H,7H2,1-4H3,(H2,24,33)/t9-,15-,16+,17?,23+/m1/s1
InChIKey
VFDSGWUYDODWAZ-GNMPUPCPSA-N
Compound name
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.1798 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.187076 204.5
[M+Na]+ 496.169018 210.2
[M-H]- 472.172524 206.1
[M+NH4]+ 491.213623 214.6
[M+K]+ 512.142958 210.4
[M+H-H2O]+ 456.177060 198.6
[M+HCOO]- 518.178001 213.1
[M+CH3COO]- 532.193651 251.3
[M+Na-2H]- 494.154466 203.0
[M]+ 473.17925142 204.3
[M]- 473.18034858 204.3
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.