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 204.1
[M+Na]+ 474.29787 210.5
[M-H]- 450.30137 215.7
[M+NH4]+ 469.34247 224.8
[M+K]+ 490.27181 206.6
[M+H-H2O]+ 434.30591 198.8
[M+HCOO]- 496.30685 219.1
[M+CH3COO]- 510.32250 239.2
[M+Na-2H]- 472.28332 201.3
[M]+ 451.30810 205.0
[M]- 451.30920 205.0
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.