CID 102150978

Latochrome

Structural Information

Molecular Formula
C40H58O5
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/[C@@]3([C@](C[C@H](CC3(C)C)O)(C)O)O
InChI
InChI=1S/C40H58O5/c1-28(17-13-18-30(3)21-22-40(44)37(7,8)25-33(42)27-39(40,10)43)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)26-38(35,9)45-34/h11-23,32-34,41-44H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t32-,33-,34?,38+,39+,40+/m0/s1
InChIKey
WWUKNXCHIOGECP-CXISCKFDSA-N
Compound name
(1R,2R,4S)-1-[(1E,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-octaenyl]-2,6,6-trimethylcyclohexane-1,2,4-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

618.4284 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.43568 243.7
[M+Na]+ 641.41762 245.1
[M-H]- 617.42112 243.0
[M+NH4]+ 636.46222 254.9
[M+K]+ 657.39156 237.6
[M+H-H2O]+ 601.42566 242.9
[M+HCOO]- 663.42660 242.7
[M+CH3COO]- 677.44225 258.0
[M+Na-2H]- 639.40307 234.6
[M]+ 618.42785 240.3
[M]- 618.42895 240.3
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