CID 170456011

(1s,12r,12ar,13s,13ar)-1-(dimethylamino)-4,4a,7,8,13-pentahydroxy-12-methyl-2,6-dioxo-12,12a,13,13a-tetrahydro-1h-naphtho[2,3-c][1]benzoxepine-3-carboxamide

Structural Information

Molecular Formula
C22H24N2O9
SMILES
C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C(C3(OC(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O
InChI
InChI=1S/C22H24N2O9/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(20(23)30)19(29)22(14,32)33-21(12)31/h4-7,10,14-15,17,25-27,29,32H,1-3H3,(H2,23,30)/t7-,10+,14+,15-,17-,22?/m0/s1
InChIKey
WFPVXVFSUORGQS-RCZRDICCSA-N
Compound name
(1S,12R,12aR,13S,13aR)-1-(dimethylamino)-4,4a,7,8,13-pentahydroxy-12-methyl-2,6-dioxo-12,12a,13,13a-tetrahydro-1H-naphtho[2,3-c][1]benzoxepine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.1482 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.155476 204.7
[M+Na]+ 483.137418 210.8
[M-H]- 459.140924 208.1
[M+NH4]+ 478.182023 213.6
[M+K]+ 499.111358 216.6
[M+H-H2O]+ 443.145460 199.7
[M+HCOO]- 505.146401 212.0
[M+CH3COO]- 519.162051 241.0
[M+Na-2H]- 481.122866 204.0
[M]+ 460.14765142 203.1
[M]- 460.14874858 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.