CID 56843458

Brn 4602926

Structural Information

Molecular Formula
C28H40N2O3
SMILES
C[C@@]12CCC(C(C1=CC[C@H]2C3=COC=C3)(C)C=NCCN)[C@]4(CCC(=O)C([C@H]4C=O)(C)C)C
InChI
InChI=1S/C28H40N2O3/c1-25(2)23(16-31)27(4,12-9-24(25)32)22-8-11-26(3)20(19-10-15-33-17-19)6-7-21(26)28(22,5)18-30-14-13-29/h7,10,15-18,20,22-23H,6,8-9,11-14,29H2,1-5H3/t20-,22?,23+,26-,27+,28?/m0/s1
InChIKey
FGHFKRVESRGWDK-KBNMGTKOSA-N
Compound name
(1S,6R)-6-[(1R,7aS)-4-(2-aminoethyliminomethyl)-1-(furan-3-yl)-4,7a-dimethyl-2,5,6,7-tetrahydro-1H-inden-5-yl]-2,2,6-trimethyl-3-oxocyclohexane-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.3039 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.31118 205.5
[M+Na]+ 475.29312 212.7
[M+NH4]+ 470.33772 217.2
[M+K]+ 491.26706 202.4
[M-H]- 451.29662 211.7
[M+Na-2H]- 473.27857 212.8
[M]+ 452.30335 208.6
[M]- 452.30445 208.6
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.