CID 14034168

Neochrome

Structural Information

Molecular Formula
C40H56O4
SMILES
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C1C=C2[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C=C3[C@](C[C@H](CC3(C)C)O)(C)O
InChI
InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)26-39(35,9)43)15-11-12-16-29(2)19-14-20-31(4)34-23-36-38(7,8)25-33(42)27-40(36,10)44-34/h11-21,23,32-34,41-43H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t22?,32-,33-,34?,39+,40+/m0/s1
InChIKey
ZVKXPPXCNUMUOR-OBBHEPISSA-N
Compound name
trans-(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E)-16-[(6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

4
Patents

600.41785 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.42513 243.7
[M+Na]+ 623.40707 244.8
[M-H]- 599.41057 244.2
[M+NH4]+ 618.45167 254.3
[M+K]+ 639.38101 235.9
[M+H-H2O]+ 583.41511 241.5
[M+HCOO]- 645.41605 244.1
[M+CH3COO]- 659.43170 257.2
[M+Na-2H]- 621.39252 232.4
[M]+ 600.41730 238.8
[M]- 600.41840 238.8
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.