CID 76336194

Alisol a 24-acetate

Structural Information

Molecular Formula
C32H52O6
SMILES
C[C@H](C[C@@H]([C@H](C(C)(C)O)OC(=O)C)O)C1=C2C[C@@H]([C@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3([C@]2(CC1)C)C)(C)C)C)O
InChI
InChI=1S/C32H52O6/c1-18(16-23(35)27(29(5,6)37)38-19(2)33)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(36)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34-35,37H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27-,30+,31+,32+/m1/s1
InChIKey
WXHUQVMHWUQNTG-JSWHPQHOSA-N
Compound name
[(3R,4S,6R)-2,4-dihydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

28
References

68
Patents

532.3764 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.38368 228.5
[M+Na]+ 555.36562 230.2
[M-H]- 531.36912 227.1
[M+NH4]+ 550.41022 244.6
[M+K]+ 571.33956 227.4
[M+H-H2O]+ 515.37366 226.7
[M+HCOO]- 577.37460 225.4
[M+CH3COO]- 591.39025 248.3
[M+Na-2H]- 553.35107 224.2
[M]+ 532.37585 226.7
[M]- 532.37695 226.7
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

patents stripe