CID 56843461

Brn 4611022

Structural Information

Molecular Formula
C34H43NO3
SMILES
C[C@@]12CCC(C(C1=CC[C@H]2C3=COC=C3)(C)C=NCCC4=CC=CC=C4)[C@]5(CCC(=O)C([C@H]5C=O)(C)C)C
InChI
InChI=1S/C34H43NO3/c1-31(2)29(21-36)33(4,18-14-30(31)37)28-13-17-32(3)26(25-16-20-38-22-25)11-12-27(32)34(28,5)23-35-19-15-24-9-7-6-8-10-24/h6-10,12,16,20-23,26,28-29H,11,13-15,17-19H2,1-5H3/t26-,28?,29+,32-,33+,34?/m0/s1
InChIKey
SFHXMVVZGGXBGS-KVZHNOARSA-N
Compound name
(1S,6R)-6-[(1R,7aS)-1-(furan-3-yl)-4,7a-dimethyl-4-(2-phenylethyliminomethyl)-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

513.3243 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.33158 223.2
[M+Na]+ 536.31352 229.1
[M-H]- 512.31702 237.4
[M+NH4]+ 531.35812 240.6
[M+K]+ 552.28746 223.5
[M+H-H2O]+ 496.32156 214.1
[M+HCOO]- 558.32250 238.7
[M+CH3COO]- 572.33815 231.5
[M+Na-2H]- 534.29897 219.6
[M]+ 513.32375 223.4
[M]- 513.32485 223.4
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.