CID 56843457

Brn 4591129

Structural Information

Molecular Formula
C29H41NO3
SMILES
CC(C)N=CC1(C(CC[C@@]2(C1=CC[C@H]2C3=COC=C3)C)[C@]4(CCC(=O)C([C@H]4C=O)(C)C)C)C
InChI
InChI=1S/C29H41NO3/c1-19(2)30-18-29(7)22-9-8-21(20-12-15-33-17-20)27(22,5)13-10-23(29)28(6)14-11-25(32)26(3,4)24(28)16-31/h9,12,15-19,21,23-24H,8,10-11,13-14H2,1-7H3/t21-,23?,24+,27-,28+,29?/m0/s1
InChIKey
BLFHZPJGQOCYOG-VBYQSLGVSA-N
Compound name
(1S,6R)-6-[(1R,7aS)-1-(furan-3-yl)-4,7a-dimethyl-4-(propan-2-yliminomethyl)-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

451.30865 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.31593 205.7
[M+Na]+ 474.29787 214.0
[M+NH4]+ 469.34247 218.0
[M+K]+ 490.27181 203.7
[M-H]- 450.30137 211.7
[M+Na-2H]- 472.28332 213.2
[M]+ 451.30810 209.1
[M]- 451.30920 209.1
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.