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 204.2
[M+Na]+ 475.29312 210.5
[M-H]- 451.29662 215.3
[M+NH4]+ 470.33772 224.2
[M+K]+ 491.26706 205.9
[M+H-H2O]+ 435.30116 198.4
[M+HCOO]- 497.30210 220.8
[M+CH3COO]- 511.31775 240.1
[M+Na-2H]- 473.27857 202.8
[M]+ 452.30335 203.9
[M]- 452.30445 203.9
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.