CID 131752814

22r-acetoxy-1alpha,3beta-dihydroxyergosta-5,24e-dien-26-oic acid 3-o-b-d-glucoside 26-o-[b-d-glucosyl-(1->4)-b-d-glucosyl-(1->2)-6-acetyl-b-d-glucosyl] ester

Structural Information

Molecular Formula
C56H88O27
SMILES
CC(C1CCC2C1(CCC3C2CC=C4C3(C(CC(C4)OC5C(C(C(C(O5)CO)O)O)O)O)C)C)C(C/C(=C(/C)\C(=O)OC6C(C(C(C(O6)COC(=O)C)O)O)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)/C)OC(=O)C
InChI
InChI=1S/C56H88O27/c1-21(22(2)50(73)83-54-49(43(68)40(65)36(80-54)20-74-24(4)60)82-53-47(72)44(69)48(35(19-59)79-53)81-52-46(71)42(67)39(64)34(18-58)78-52)14-32(75-25(5)61)23(3)29-10-11-30-28-9-8-26-15-27(76-51-45(70)41(66)38(63)33(17-57)77-51)16-37(62)56(26,7)31(28)12-13-55(29,30)6/h8,23,27-49,51-54,57-59,62-72H,9-20H2,1-7H3/b22-21-
InChIKey
VGFQIQCRTFAIEC-DQRAZIAOSA-N
Compound name
[6-(acetyloxymethyl)-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (Z)-5-acetyloxy-6-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1192.5513 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1193.5586 340.3
[M+Na]+ 1215.5405 338.3
[M-H]- 1191.5440 342.3
[M+NH4]+ 1210.5851 341.0
[M+K]+ 1231.5145 337.6
[M+H-H2O]+ 1175.5486 335.0
[M+HCOO]- 1237.5495 340.5
[M+CH3COO]- 1251.5652 341.8
[M+Na-2H]- 1213.5260 368.2
[M]+ 1192.5508 345.3
[M]- 1192.5518 345.3
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.