CID 171120715

Norgarmultinone a

Structural Information

Molecular Formula
C37H52O3
SMILES
CC(=CCCC(=O)[C@@]1(C[C@@H](C([C@@H](C1=O)C(=O)C2=CC=CC=C2)(C)C)CC=C(C)C)CC(CC=C(C)C)C(=C)C)C
InChI
InChI=1S/C37H52O3/c1-25(2)15-14-18-32(38)37(23-30(28(7)8)21-19-26(3)4)24-31(22-20-27(5)6)36(9,10)33(35(37)40)34(39)29-16-12-11-13-17-29/h11-13,15-17,19-20,30-31,33H,7,14,18,21-24H2,1-6,8-10H3/t30?,31-,33+,37-/m0/s1
InChIKey
BRFKRZZBUXMINJ-UREXBVOISA-N
Compound name
(2S,4S,6R)-6-benzoyl-5,5-dimethyl-4-(3-methylbut-2-enyl)-2-(5-methylhex-4-enoyl)-2-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.39166 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.39894 230.7
[M+Na]+ 567.38088 230.4
[M-H]- 543.38438 234.0
[M+NH4]+ 562.42548 239.4
[M+K]+ 583.35482 225.0
[M+H-H2O]+ 527.38892 224.8
[M+HCOO]- 589.38986 238.2
[M+CH3COO]- 603.40551 259.1
[M+Na-2H]- 565.36633 217.5
[M]+ 544.39111 231.1
[M]- 544.39221 231.1
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.