CID 131751035

Camelliasaponin a2

Structural Information

Molecular Formula
C58H92O25
SMILES
C/C=C(/C)\C(=O)OC1CC(CC2C1(C(CC3(C2=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)O)CO)(C)C
InChI
InChI=1S/C58H92O25/c1-10-24(2)48(74)78-34-19-53(3,4)17-26-25-11-12-31-55(7)15-14-33(54(5,6)30(55)13-16-56(31,8)57(25,9)18-32(63)58(26,34)23-61)79-52-45(82-50-41(70)39(68)37(66)29(21-60)77-50)42(71)43(46(83-52)47(72)73)80-51-44(35(64)27(62)22-75-51)81-49-40(69)38(67)36(65)28(20-59)76-49/h10-11,26-46,49-52,59-71H,12-23H2,1-9H3,(H,72,73)/b24-10-
InChIKey
HEZVPSGPLFBHPM-VROXFSQNSA-N
Compound name
3-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-[[8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

23
Patents

1188.5928 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1189.6001 333.2
[M+Na]+ 1211.5820 329.6
[M+NH4]+ 1206.6266 332.4
[M+K]+ 1227.5560 337.1
[M-H]- 1187.5855 327.6
[M+Na-2H]- 1209.5675 353.7
[M]+ 1188.5923 331.7
[M]- 1188.5933 331.7
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

patents stripe