CID 71665315

Carinatin g

Structural Information

Molecular Formula
C30H46O4
SMILES
C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@H]2CC[C@H]([C@]4(C3)CCC(=O)O4)C(=C)CO)C)C
InChI
InChI=1S/C30H46O4/c1-19(2)15-23(32)16-20(3)24-10-13-29(6)26-8-7-25(21(4)18-31)30(14-11-27(33)34-30)17-22(26)9-12-28(24,29)5/h15,20,22,24-26,31H,4,7-14,16-18H2,1-3,5-6H3/t20-,22-,24-,25+,26-,28-,29+,30-/m1/s1
InChIKey
PTKAYKCPSSLLRH-ONJSUUFZSA-N
Compound name
(3R,3aR,5aR,7R,8S,10aR,10bS)-8-(3-hydroxyprop-1-en-2-yl)-3a,10b-dimethyl-3-[(2R)-6-methyl-4-oxohept-5-en-2-yl]spiro[2,3,4,5,5a,6,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-7,5'-oxolane]-2'-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.3396 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.34688 217.7
[M+Na]+ 493.32882 217.9
[M-H]- 469.33232 222.4
[M+NH4]+ 488.37342 233.8
[M+K]+ 509.30276 214.0
[M+H-H2O]+ 453.33686 214.4
[M+HCOO]- 515.33780 220.7
[M+CH3COO]- 529.35345 235.9
[M+Na-2H]- 491.31427 208.6
[M]+ 470.33905 209.4
[M]- 470.34015 209.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.