CID 129903350

(2r)-2-[(2r)-2-[(1's,3r,5ar,9as)-1',6,6,9a-tetramethyl-3'-methylene-7-oxo-spiro[2,4,5,5a,8,9-hexahydro-1h-cyclopenta[a]naphthalene-3,2'-cyclopentane]-1'-yl]propyl]-4-methyl-2h-furan-5-one

Structural Information

Molecular Formula
C30H42O3
SMILES
CC1=C[C@H](OC1=O)C[C@@H](C)[C@@]2(CCC(=C)[C@]23CCC4=C3CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C
InChI
InChI=1S/C30H42O3/c1-18-16-21(33-26(18)32)17-20(3)29(7)14-10-19(2)30(29)15-11-22-23(30)8-9-24-27(4,5)25(31)12-13-28(22,24)6/h16,20-21,24H,2,8-15,17H2,1,3-7H3/t20-,21+,24+,28-,29+,30+/m1/s1
InChIKey
GLVYGIOBJIWIBZ-LSYTUVOMSA-N
Compound name
(2R)-2-[(2R)-2-[(1'S,3R,5aR,9aS)-1',6,6,9a-tetramethyl-3'-methylidene-7-oxospiro[2,4,5,5a,8,9-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-cyclopentane]-1'-yl]propyl]-4-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.3134 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.32068 209.7
[M+Na]+ 473.30262 216.8
[M-H]- 449.30612 219.8
[M+NH4]+ 468.34722 233.0
[M+K]+ 489.27656 210.3
[M+H-H2O]+ 433.31066 206.0
[M+HCOO]- 495.31160 219.0
[M+CH3COO]- 509.32725 218.5
[M+Na-2H]- 471.28807 202.5
[M]+ 450.31285 207.4
[M]- 450.31395 207.4
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.