CID 87443646

Schembl2838470

Structural Information

Molecular Formula
C40H56O2
SMILES
CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C12C(CC(CC1(O2)C)O)(C)C)/C)/C)/C)C
InChI
InChI=1S/C40H56O2/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-40-38(8,9)29-37(41)30-39(40,10)42-40/h11-12,14-19,21-28,37,41H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+
InChIKey
FGBDAGAJTWEHEF-HNNISBQLSA-N
Compound name
6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

568.42804 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.43532 236.0
[M+Na]+ 591.41726 236.9
[M-H]- 567.42076 236.2
[M+NH4]+ 586.46186 241.0
[M+K]+ 607.39120 228.4
[M+H-H2O]+ 551.42530 233.2
[M+HCOO]- 613.42624 239.6
[M+CH3COO]- 627.44189 255.9
[M+Na-2H]- 589.40271 225.8
[M]+ 568.42749 238.7
[M]- 568.42859 238.7
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

patents stripe