CID 15558620

Alisol b

Structural Information

Molecular Formula
C30H48O4
SMILES
C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)O)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O
InChI
InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)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/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1
InChIKey
GBJKHDVRXAVITG-UNPOXIGHSA-N
Compound name
(5R,8S,9S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

34
References

162
Patents

472.35526 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.36254 209.0
[M+Na]+ 495.34448 215.5
[M-H]- 471.34798 214.3
[M+NH4]+ 490.38908 224.2
[M+K]+ 511.31842 214.0
[M+H-H2O]+ 455.35252 206.5
[M+HCOO]- 517.35346 208.5
[M+CH3COO]- 531.36911 240.0
[M+Na-2H]- 493.32993 206.6
[M]+ 472.35471 211.2
[M]- 472.35581 211.2
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