CID 102479576

(2s,3r,4s,5s,6r)-2-[(3s,4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

Molecular Formula
C46H66O7
SMILES
CC1=C(C(CCC1)(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)/C=C/[C@@H](C(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)/C)/C
InChI
InChI=1S/C46H66O7/c1-32(17-11-12-18-33(2)20-14-23-35(4)26-28-38-37(6)25-16-30-45(38,7)8)19-13-21-34(3)22-15-24-36(5)27-29-40(48)46(9,10)53-44-43(51)42(50)41(49)39(31-47)52-44/h11-15,17-24,26-29,39-44,47-51H,16,25,30-31H2,1-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,29-27+,32-17+,33-18+,34-21+,35-23+,36-24+/t39-,40+,41-,42+,43-,44+/m1/s1
InChIKey
RSHFXVVRRRVVNQ-BMLPFIPESA-N
Compound name
(2S,3R,4S,5S,6R)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-3-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.48083 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.48811 247.5
[M+Na]+ 753.47005 256.5
[M-H]- 729.47355 251.1
[M+NH4]+ 748.51465 254.0
[M+K]+ 769.44399 257.9
[M+H-H2O]+ 713.47809 247.2
[M+HCOO]- 775.47903 256.6
[M+CH3COO]- 789.49468 280.4
[M+Na-2H]- 751.45550 234.6
[M]+ 730.48028 243.7
[M]- 730.48138 243.7
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.