CID 12302423

Capsorubone

Structural Information

Molecular Formula
C40H52O4
SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)C1(C(CC(=O)C1)(C)C)C)/C)/C)/C=C/C=C(/C=C/C(=O)C2(C(CC(=O)C2)(C)C)C)\C
InChI
InChI=1S/C40H52O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
InChIKey
YOYRSOYUXNJBMN-DKLMTRRASA-N
Compound name
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-1,20-bis(1,2,2-trimethyl-4-oxocyclopentyl)icosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

49
Patents

596.38654 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.39382 233.7
[M+Na]+ 619.37576 235.4
[M-H]- 595.37926 237.2
[M+NH4]+ 614.42036 258.2
[M+K]+ 635.34970 226.4
[M+H-H2O]+ 579.38380 233.7
[M+HCOO]- 641.38474 252.9
[M+CH3COO]- 655.40039 259.2
[M+Na-2H]- 617.36121 220.7
[M]+ 596.38599 233.9
[M]- 596.38709 233.9
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.