CID 54715411

153621-80-8

Structural Information

Molecular Formula
C23H26N4O9
SMILES
CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C(=C(C=C4N(C)C)[N+](=O)[O-])O)C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O
InChI
InChI=1S/C23H26N4O9/c1-25(2)11-7-12(27(35)36)17(28)14-9(11)5-8-6-10-16(26(3)4)19(30)15(22(24)33)21(32)23(10,34)20(31)13(8)18(14)29/h7-8,10,16,28-29,32,34H,5-6H2,1-4H3,(H2,24,33)/t8-,10-,16-,23-/m0/s1
InChIKey
NSEFLFMALMVPQL-IRDJJEOVSA-N
Compound name
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

502.16998 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.17726 207.3
[M+Na]+ 525.15920 214.0
[M+NH4]+ 520.20380 211.0
[M+K]+ 541.13314 214.1
[M-H]- 501.16270 208.5
[M+Na-2H]- 523.14465 205.2
[M]+ 502.16943 207.9
[M]- 502.17053 207.9
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

patents stripe