CID 390511

Nsc687951

Structural Information

Molecular Formula
C27H24N2O5
SMILES
CCCC1=CC(=O)OC2=C1C3=C(C(C(=C(O3)N)C#N)C4=CC=CC=C4)C5=C2C(=O)[C@@H]([C@H](O5)C)C
InChI
InChI=1S/C27H24N2O5/c1-4-8-16-11-18(30)33-25-20(16)24-21(26-22(25)23(31)13(2)14(3)32-26)19(15-9-6-5-7-10-15)17(12-28)27(29)34-24/h5-7,9-11,13-14,19H,4,8,29H2,1-3H3/t13-,14-,19?/m1/s1
InChIKey
QSKFINLFXZYWOQ-GQMHJNIWSA-N
Compound name
(10R,11R)-4-amino-10,11-dimethyl-12,16-dioxo-6-phenyl-18-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),4,8(13),17-pentaene-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.16852 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.17580 219.2
[M+Na]+ 479.15774 232.1
[M-H]- 455.16124 227.5
[M+NH4]+ 474.20234 225.7
[M+K]+ 495.13168 225.3
[M+H-H2O]+ 439.16578 202.7
[M+HCOO]- 501.16672 228.8
[M+CH3COO]- 515.18237 226.3
[M+Na-2H]- 477.14319 219.0
[M]+ 456.16797 218.0
[M]- 456.16907 218.0
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.