CID 102303870

Schembl29544197

Structural Information

Molecular Formula
C62H92O12
SMILES
CC1=CC[C@@H](C([C@@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@H]2C([C@H](CC=C2C)C/C=C(/CO[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)\C)(C)C)\C)\C)/C)/C)(C)C)C/C=C(/CO[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)\C
InChI
InChI=1S/C62H92O12/c1-39(19-15-21-41(3)25-33-49-45(7)27-31-47(61(49,9)10)29-23-43(5)37-71-59-57(69)55(67)53(65)51(35-63)73-59)17-13-14-18-40(2)20-16-22-42(4)26-34-50-46(8)28-32-48(62(50,11)12)30-24-44(6)38-72-60-58(70)56(68)54(66)52(36-64)74-60/h13-28,33-34,47-60,63-70H,29-32,35-38H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,39-17+,40-18+,41-21+,42-22+,43-23+,44-24+/t47-,48-,49+,50+,51+,52+,53+,54+,55-,56-,57+,58+,59+,60+/m0/s1
InChIKey
GLCSZLLMWUYFMF-QBWQXGLNSA-N
Compound name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-2-methyl-4-[(1R,5R)-4,6,6-trimethyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,5R)-2,6,6-trimethyl-5-[(E)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]but-2-enoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

3
Patents

1028.6589 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1029.6662 300.6
[M+Na]+ 1051.6481 303.3
[M-H]- 1027.6516 302.3
[M+NH4]+ 1046.6927 302.4
[M+K]+ 1067.6221 289.6
[M+H-H2O]+ 1011.6562 286.4
[M+HCOO]- 1073.6571 303.0
[M+CH3COO]- 1087.6728 338.1
[M+Na-2H]- 1049.6336 333.5
[M]+ 1028.6584 317.8
[M]- 1028.6594 317.8
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

patents stripe