CID 131752816

26-glucosyl-1,3,11,22-tetrahydroxyergosta-5,24-dien-26-oate

Structural Information

Molecular Formula
C34H54O11
SMILES
CC(C1CCC2C1(CC(C3C2CC=C4C3(C(CC(C4)O)O)C)O)C)C(C/C(=C(/C)\C(=O)OC5C(C(C(C(O5)CO)O)O)O)/C)O
InChI
InChI=1S/C34H54O11/c1-15(16(2)31(43)45-32-30(42)29(41)28(40)25(14-35)44-32)10-23(37)17(3)21-8-9-22-20-7-6-18-11-19(36)12-26(39)34(18,5)27(20)24(38)13-33(21,22)4/h6,17,19-30,32,35-42H,7-14H2,1-5H3/b16-15-
InChIKey
PKYGFGNTTYORCF-NXVVXOECSA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-5-hydroxy-2,3-dimethyl-6-(1,3,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.36664 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.37392 244.1
[M+Na]+ 661.35586 244.3
[M+NH4]+ 656.40046 244.0
[M+K]+ 677.32980 247.3
[M-H]- 637.35936 237.4
[M+Na-2H]- 659.34131 257.7
[M]+ 638.36609 242.2
[M]- 638.36719 242.2
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.