CID 15558616

Alisol a

Structural Information

Molecular Formula
C30H50O5
SMILES
C[C@H](C[C@@H]([C@H](C(C)(C)O)O)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/C30H50O5/c1-17(15-21(32)25(34)27(4,5)35)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32,34-35H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1
InChIKey
HNOSJVWYGXOFRP-UNPOXIGHSA-N
Compound name
(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

31
References

332
Patents

490.3658 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.37308 221.6
[M+Na]+ 513.35502 224.0
[M-H]- 489.35852 219.4
[M+NH4]+ 508.39962 239.0
[M+K]+ 529.32896 219.8
[M+H-H2O]+ 473.36306 219.7
[M+HCOO]- 535.36400 218.3
[M+CH3COO]- 549.37965 239.0
[M+Na-2H]- 511.34047 218.0
[M]+ 490.36525 217.3
[M]- 490.36635 217.3
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.