CID 5375760

Cryptochrome

Structural Information

Molecular Formula
C40H56O3
SMILES
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(\C)/C3C=C4C(CCCC4(O3)C)(C)C
InChI
InChI=1S/C40H56O3/c1-28(18-13-20-30(3)33-24-35-37(5,6)22-15-23-39(35,9)42-33)16-11-12-17-29(2)19-14-21-31(4)34-25-36-38(7,8)26-32(41)27-40(36,10)43-34/h11-14,16-21,24-25,32-34,41H,15,22-23,26-27H2,1-10H3/b12-11+,18-13+,19-14+,28-16+,29-17+,30-20+,31-21+
InChIKey
KCYOZNARADAZIZ-CWBQGUJCSA-N
Compound name
2-[(2E,4E,6E,8E,10E,12E,14E)-15-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2226
References

1176
Patents

584.423 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.430276 247.2
[M+Na]+ 607.412218 248.9
[M-H]- 583.415724 251.8
[M+NH4]+ 602.456823 260.8
[M+K]+ 623.386158 241.2
[M+H-H2O]+ 567.420260 243.7
[M+HCOO]- 629.421201 249.3
[M+CH3COO]- 643.436851 258.0
[M+Na-2H]- 605.397666 236.2
[M]+ 584.42245142 244.9
[M]- 584.42354858 244.9
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.