CID 131752815

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

Structural Information

Molecular Formula
C58H90O28
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)COC(=O)C)OC8C(C(C(C(O8)CO)O)O)O)O)O)/C)OC(=O)C
InChI
InChI=1S/C58H90O28/c1-22(15-34(78-27(6)63)24(3)31-11-12-32-30-10-9-28-16-29(79-53-47(72)43(68)40(65)35(18-59)80-53)17-39(64)58(28,8)33(30)13-14-57(31,32)7)23(2)52(75)86-56-51(45(70)42(67)37(82-56)20-76-25(4)61)85-55-49(74)46(71)50(38(83-55)21-77-26(5)62)84-54-48(73)44(69)41(66)36(19-60)81-54/h9,24,29-51,53-56,59-60,64-74H,10-21H2,1-8H3/b23-22-
InChIKey
WROICLPHNFHHKX-FCQUAONHSA-N
Compound name
[6-(acetyloxymethyl)-3-[6-(acetyloxymethyl)-3,4-dihydroxy-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

1234.5619 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1235.5692 348.0
[M+Na]+ 1257.5511 345.4
[M-H]- 1233.5546 351.2
[M+NH4]+ 1252.5957 348.7
[M+K]+ 1273.5251 343.9
[M+H-H2O]+ 1217.5592 342.2
[M+HCOO]- 1279.5601 348.0
[M+CH3COO]- 1293.5758 349.2
[M+Na-2H]- 1255.5366 376.3
[M]+ 1234.5614 353.5
[M]- 1234.5624 353.5
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.