CID 12315087

Schembl2837923

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)/C1C=C2C(CC(CC2(O1)C)O)(C)C)/C)/C)/C)C
InChI
InChI=1S/C40H56O2/c1-30(2)17-13-20-33(5)22-15-24-34(6)23-14-21-31(3)18-11-12-19-32(4)25-16-26-35(7)37-27-38-39(8,9)28-36(41)29-40(38,10)42-37/h11-12,14-19,21-27,36-37,41H,13,20,28-29H2,1-10H3/b12-11+,21-14+,24-15+,25-16+,31-18+,32-19+,33-22+,34-23+,35-26+
InChIKey
XUVZSAFURDVSTH-VPXJSWGOSA-N
Compound name
4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-6,11,15,19,23-pentamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

568.42804 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.43532 249.5
[M+Na]+ 591.41726 248.5
[M-H]- 567.42076 248.8
[M+NH4]+ 586.46186 258.5
[M+K]+ 607.39120 238.3
[M+H-H2O]+ 551.42530 245.2
[M+HCOO]- 613.42624 253.8
[M+CH3COO]- 627.44189 256.8
[M+Na-2H]- 589.40271 234.6
[M]+ 568.42749 247.4
[M]- 568.42859 247.4
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

patents stripe