CID 170454729

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

Structural Information

Molecular Formula
C22H24N2O9
SMILES
C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)N(C)C)O)O
InChI
InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,10,12-14,17,25,28,30,32-33H,1-3H3,(H2,23,31)/t10?,12-,13-,14+,17+,21-,22+/m1/s1
InChIKey
HPNOZNNQWOBHKB-MYFKSSOVSA-N
Compound name
(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,12a-pentahydroxy-6-methyl-3,11,12-trioxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.1482 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.155476 198.5
[M+Na]+ 483.137418 205.8
[M-H]- 459.140924 198.7
[M+NH4]+ 478.182023 210.7
[M+K]+ 499.111358 204.9
[M+H-H2O]+ 443.145460 193.9
[M+HCOO]- 505.146401 204.7
[M+CH3COO]- 519.162051 242.0
[M+Na-2H]- 481.122866 198.7
[M]+ 460.14765142 197.7
[M]- 460.14874858 197.7
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.