CID 171119124

7,8,7',8'-tetrahydrocapsorubin

Structural Information

Molecular Formula
C40H60O4
SMILES
C/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\CCC(=O)[C@]1(C(C[C@@H](C1)O)(C)C)C)/C)/C)\C)/CCC(=O)[C@]2(C(C[C@@H](C2)O)(C)C)C
InChI
InChI=1S/C40H60O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-20,33-34,41-42H,21-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1
InChIKey
UGCDJESIWOSLNA-DZOMQWOFSA-N
Compound name
(4E,6E,8E,10E,12E,14E,16E)-1,20-bis[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-4,6,8,10,12,14,16-heptaene-1,20-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.44916 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.45644 243.7
[M+Na]+ 627.43838 243.2
[M-H]- 603.44188 244.2
[M+NH4]+ 622.48298 253.6
[M+K]+ 643.41232 235.1
[M+H-H2O]+ 587.44642 243.8
[M+HCOO]- 649.44736 248.0
[M+CH3COO]- 663.46301 258.9
[M+Na-2H]- 625.42383 229.3
[M]+ 604.44861 243.0
[M]- 604.44971 243.0
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.