CID 155802526

(+)-quiannulatene

Structural Information

Molecular Formula
C25H40
SMILES
C[C@@H]1CC[C@]23[C@H]1CC[C@]2(C(=C4[C@@H]3C[C@@H]5[C@@H](CC[C@]5(C4)C)C(C)C)C)C
InChI
InChI=1S/C25H40/c1-15(2)18-8-10-23(5)14-19-17(4)24(6)11-9-20-16(3)7-12-25(20,24)22(19)13-21(18)23/h15-16,18,20-22H,7-14H2,1-6H3/t16-,18+,20+,21-,22+,23+,24+,25-/m1/s1
InChIKey
KZVSASHATZZHHJ-SBISLLLRSA-N
Compound name
(1S,2R,5R,6S,9R,13S,16S,17R)-5,9,10,13-tetramethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.313 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.320276 194.7
[M+Na]+ 363.302218 201.3
[M-H]- 339.305724 201.8
[M+NH4]+ 358.346823 224.7
[M+K]+ 379.276158 193.6
[M+H-H2O]+ 323.310260 191.1
[M+HCOO]- 385.311201 206.2
[M+CH3COO]- 399.326851 204.3
[M+Na-2H]- 361.287666 186.6
[M]+ 340.31245142 191.4
[M]- 340.31354858 191.4
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.