CID 166586971

(1s,4ar,11s,11as,12as)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-n,n,11-trimethyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-amine oxide

Structural Information

Molecular Formula
C22H24N2O9
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)[N+](C)(C)[O-])O
InChI
InChI=1S/C22H24N2O9/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2,3)33)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1
InChIKey
ALAGXSHTFQOFOW-WESIUVDSSA-N
Compound name
(1S,4aR,11S,11aS,12aS)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-N,N,11-trimethyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-amine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.1482 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.155476 197.4
[M+Na]+ 483.137418 203.3
[M-H]- 459.140924 196.3
[M+NH4]+ 478.182023 208.5
[M+K]+ 499.111358 196.4
[M+H-H2O]+ 443.145460 197.2
[M+HCOO]- 505.146401 203.1
[M+CH3COO]- 519.162051 226.6
[M+Na-2H]- 481.122866 204.4
[M]+ 460.14765142 193.8
[M]- 460.14874858 193.8
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.