CID 171119002

3beta,11beta-dihydroxy-24,25,26,27-tetranor-cycloart-7-en-23,16beta-olide-3- o-beta-d-xylopyranoside

Structural Information

Molecular Formula
C31H46O9
SMILES
C[C@@H]1CC(=O)O[C@@H]2[C@H]1[C@]3(C[C@@H]([C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC=C5[C@@]3([C@H]2O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)C
InChI
InChI=1S/C31H46O9/c1-14-10-20(34)40-24-21(14)28(4)11-18(33)31-13-30(31)9-8-19(39-26-23(36)22(35)15(32)12-38-26)27(2,3)16(30)6-7-17(31)29(28,5)25(24)37/h7,14-16,18-19,21-26,32-33,35-37H,6,8-13H2,1-5H3/t14-,15-,16+,18+,19+,21+,22+,23-,24-,25+,26+,28-,29-,30-,31+/m1/s1
InChIKey
GRTZQQYCMNOPBW-AACOFWMHSA-N
Compound name
(1S,2S,4R,5R,6R,10R,11R,12R,16R,18S,21R)-2,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.3142 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.32148 222.3
[M+Na]+ 585.30342 228.2
[M-H]- 561.30692 226.4
[M+NH4]+ 580.34802 231.7
[M+K]+ 601.27736 228.7
[M+H-H2O]+ 545.31146 218.5
[M+HCOO]- 607.31240 211.9
[M+CH3COO]- 621.32805 225.9
[M+Na-2H]- 583.28887 221.6
[M]+ 562.31365 223.9
[M]- 562.31475 223.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.