CID 42608289

Acinospesigenin a

Structural Information

Molecular Formula
C32H50O6
SMILES
CC(=O)O[C@H]1CC[C@]2(C([C@]1(C)CO)CC[C@@]3(C2[C@@H](C[C@@]4(C3=CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)O)C)C
InChI
InChI=1S/C32H50O6/c1-19(34)38-24-10-12-29(5)22(31(24,7)18-33)8-11-28(4)21-9-13-32(26(36)37)15-14-27(2,3)17-23(32)30(21,6)16-20(35)25(28)29/h9,20,22-25,33,35H,8,10-18H2,1-7H3,(H,36,37)/t20-,22?,23+,24+,25?,28+,29+,30-,31+,32-/m1/s1
InChIKey
JJFCAFYUQNMBBV-PGHFESOESA-N
Compound name
(4aS,6bR,9R,10S,12aS,13R,14aS,14bS)-10-acetyloxy-13-hydroxy-9-(hydroxymethyl)-2,2,6b,9,12a,14a-hexamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

530.3607 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.36798 226.3
[M+Na]+ 553.34992 230.3
[M-H]- 529.35342 225.3
[M+NH4]+ 548.39452 244.9
[M+K]+ 569.32386 226.4
[M+H-H2O]+ 513.35796 218.7
[M+HCOO]- 575.35890 220.9
[M+CH3COO]- 589.37455 246.7
[M+Na-2H]- 551.33537 225.6
[M]+ 530.36015 221.6
[M]- 530.36125 221.6
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.