CID 56843412

Brn 4585261

Structural Information

Molecular Formula
C27H37NO3
SMILES
C[C@@]12CCC(C(C1=CC[C@H]2C3=COC=C3)(C)C=NC)[C@]4(CCC(=O)C([C@H]4C=O)(C)C)C
InChI
InChI=1S/C27H37NO3/c1-24(2)22(15-29)26(4,13-10-23(24)30)21-9-12-25(3)19(18-11-14-31-16-18)7-8-20(25)27(21,5)17-28-6/h8,11,14-17,19,21-22H,7,9-10,12-13H2,1-6H3/t19-,21?,22+,25-,26+,27?/m0/s1
InChIKey
OTMCMCROOONDCQ-LWYUKLDESA-N
Compound name
(1S,6R)-6-[(1R,7aS)-1-(furan-3-yl)-4,7a-dimethyl-4-(methyliminomethyl)-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

423.27734 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.28462 198.1
[M+Na]+ 446.26656 207.2
[M+NH4]+ 441.31116 210.8
[M+K]+ 462.24050 196.5
[M-H]- 422.27006 204.4
[M+Na-2H]- 444.25201 206.3
[M]+ 423.27679 201.7
[M]- 423.27789 201.7
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.