CID 171120716

Norgarmultinone b

Structural Information

Molecular Formula
C37H52O3
SMILES
CC(=CCCC(=O)[C@]12C[C@H](C(C(=C1OC([C@H](C2)CC=C(C)C)(C)C)C(=O)C3=CC=CC=C3)(C)C)CC=C(C)C)C
InChI
InChI=1S/C37H52O3/c1-25(2)15-14-18-31(38)37-23-29(21-19-26(3)4)35(7,8)32(33(39)28-16-12-11-13-17-28)34(37)40-36(9,10)30(24-37)22-20-27(5)6/h11-13,15-17,19-20,29-30H,14,18,21-24H2,1-10H3/t29-,30+,37-/m1/s1
InChIKey
SBVJVVFLLCFBQZ-WNSQYSPKSA-N
Compound name
1-[(3S,4aS,6R)-8-benzoyl-2,2,7,7-tetramethyl-3,6-bis(3-methylbut-2-enyl)-3,4,5,6-tetrahydrochromen-4a-yl]-5-methylhex-4-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.39166 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.39894 233.1
[M+Na]+ 567.38088 234.9
[M-H]- 543.38438 238.2
[M+NH4]+ 562.42548 243.7
[M+K]+ 583.35482 230.6
[M+H-H2O]+ 527.38892 226.1
[M+HCOO]- 589.38986 239.1
[M+CH3COO]- 603.40551 258.3
[M+Na-2H]- 565.36633 224.9
[M]+ 544.39111 234.4
[M]- 544.39221 234.4
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.