CID 16020000

Cimigenol

Structural Information

Molecular Formula
C30H48O5
SMILES
C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O)C)O2)C(C)(C)O
InChI
InChI=1S/C30H48O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h16-23,31-33H,8-15H2,1-7H3/t16-,17-,18+,19+,20+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1
InChIKey
CNBHUROFMYCHGI-IEUUZZHOSA-N
Compound name
(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

113
Patents

488.3502 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.35748 207.3
[M+Na]+ 511.33942 214.1
[M-H]- 487.34292 210.8
[M+NH4]+ 506.38402 225.0
[M+K]+ 527.31336 212.3
[M+H-H2O]+ 471.34746 204.1
[M+HCOO]- 533.34840 198.3
[M+CH3COO]- 547.36405 212.5
[M+Na-2H]- 509.32487 208.9
[M]+ 488.34965 209.1
[M]- 488.35075 209.1
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