CID 14730340

3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e)-3,7,12,16,20,24-hexamethyl-24-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

Structural Information

Molecular Formula
C46H66O7
SMILES
CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C)/C
InChI
InChI=1S/C46H66O7/c1-32(17-11-12-18-33(2)20-15-24-36(5)26-27-38-37(6)39(48)28-30-45(38,7)8)19-13-21-34(3)22-14-23-35(4)25-16-29-46(9,10)53-44-43(51)42(50)41(49)40(31-47)52-44/h11-15,17-24,26-27,40-44,47,49-51H,16,25,28-31H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,27-26+,32-17+,33-18+,34-21+,35-23+,36-24+/t40-,41-,42+,43-,44+/m1/s1
InChIKey
PLZRVZWMWJQZSE-VPWKDHIOSA-N
Compound name
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethyl-24-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.48083 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.48811 251.9
[M+Na]+ 753.47005 261.3
[M-H]- 729.47355 254.9
[M+NH4]+ 748.51465 259.4
[M+K]+ 769.44399 262.5
[M+H-H2O]+ 713.47809 252.1
[M+HCOO]- 775.47903 265.1
[M+CH3COO]- 789.49468 283.3
[M+Na-2H]- 751.45550 238.8
[M]+ 730.48028 249.3
[M]- 730.48138 249.3
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.