CID 71597056

Lanast-5-en-3beta-d-gluco-pyranosyl-21 (24)-olide

Structural Information

Molecular Formula
C36H56O8
SMILES
CC(C)[C@@H]1CC=C(C(=O)O1)C2CC[C@@]3([C@@]2(CCC4C3CC=C5[C@@]4(CCC(C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C
InChI
InChI=1S/C36H56O8/c1-19(2)24-10-8-20(31(41)42-24)21-12-16-36(7)23-9-11-26-33(3,4)27(14-15-34(26,5)22(23)13-17-35(21,36)6)44-32-30(40)29(39)28(38)25(18-37)43-32/h8,11,19,21-25,27-30,32,37-40H,9-10,12-18H2,1-7H3/t21?,22?,23?,24-,25+,27?,28+,29-,30+,32-,34+,35+,36-/m0/s1
InChIKey
VQUIPDOCLHRSHJ-FXXAJLTHSA-N
Compound name
(2S)-5-[(10R,13R,14S)-4,4,10,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-propan-2-yl-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

616.3975 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.40478 247.5
[M+Na]+ 639.38672 249.1
[M-H]- 615.39022 252.0
[M+NH4]+ 634.43132 256.6
[M+K]+ 655.36066 247.8
[M+H-H2O]+ 599.39476 240.6
[M+HCOO]- 661.39570 239.4
[M+CH3COO]- 675.41135 263.7
[M+Na-2H]- 637.37217 240.2
[M]+ 616.39695 242.7
[M]- 616.39805 242.7
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.