CID 55497

Nk9k9csh3x

Structural Information

Molecular Formula
C24H29NO6
SMILES
CCCC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
InChI
InChI=1S/C24H29NO6/c1-6-7-21(27)25-17-10-8-14-12-20(29-3)23(30-4)24(31-5)22(14)15-9-11-19(28-2)18(26)13-16(15)17/h9,11-13,17H,6-8,10H2,1-5H3,(H,25,27)/t17-/m0/s1
InChIKey
XWHJWSRKXWWZRN-KRWDZBQOSA-N
Compound name
N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

427.1995 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.20678 201.2
[M+Na]+ 450.18872 208.3
[M-H]- 426.19222 209.5
[M+NH4]+ 445.23332 212.2
[M+K]+ 466.16266 212.7
[M+H-H2O]+ 410.19676 197.8
[M+HCOO]- 472.19770 217.8
[M+CH3COO]- 486.21335 236.1
[M+Na-2H]- 448.17417 201.1
[M]+ 427.19895 204.5
[M]- 427.20005 204.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.