CID 10952236

Cyclomytiloxanthin

Structural Information

Molecular Formula
C40H56O5
SMILES
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=C\C(=O)[C@@]1(C[C@H](CC1(C)C)O)C)\O)/C=C/C=C(\C)/C=C/[C@@]23[C@](C[C@@H](O2)CC3(C)C)(C)O
InChI
InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-40-37(7,8)26-33(45-40)27-39(40,10)44)15-11-12-16-29(2)19-14-20-31(4)34(42)23-35(43)38(9)25-32(41)24-36(38,5)6/h11-23,32-33,41-42,44H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+,34-23-/t32-,33-,38-,39+,40+/m0/s1
InChIKey
GBDITKZBAOCLPE-NGKWUEFESA-N
Compound name
(2Z,4E,6E,8E,10E,12E,14E,16E,18E)-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-19-[(1R,2R,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.4128 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.42008 248.8
[M+Na]+ 639.40202 249.7
[M-H]- 615.40552 248.3
[M+NH4]+ 634.44662 264.0
[M+K]+ 655.37596 241.2
[M+H-H2O]+ 599.41006 251.7
[M+HCOO]- 661.41100 250.4
[M+CH3COO]- 675.42665 256.3
[M+Na-2H]- 637.38747 237.3
[M]+ 616.41225 248.0
[M]- 616.41335 248.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.