CID 163082220

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

Structural Information

Molecular Formula
C46H66O7
SMILES
CC1=C(C(CC(C1)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)/C=C/CC(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)26-27-39-37(6)29-38(48)30-45(39,7)8)19-13-21-34(3)22-14-23-35(4)25-16-28-46(9,10)53-44-43(51)42(50)41(49)40(31-47)52-44/h11-27,38,40-44,47-51H,28-31H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,32-17+,33-18+,34-21+,35-23+,36-24+/t38?,40-,41-,42+,43-,44+/m1/s1
InChIKey
RPYWOLOXAHTZJG-RFFSVHAKSA-N
Compound name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.48083 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.48811 249.7
[M+Na]+ 753.47005 258.0
[M-H]- 729.47355 252.3
[M+NH4]+ 748.51465 254.8
[M+K]+ 769.44399 259.3
[M+H-H2O]+ 713.47809 248.6
[M+HCOO]- 775.47903 261.3
[M+CH3COO]- 789.49468 281.1
[M+Na-2H]- 751.45550 236.0
[M]+ 730.48028 245.6
[M]- 730.48138 245.6
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.