CID 5273652

Tirucallol deriv

Structural Information

Molecular Formula
C29H48O
SMILES
CC(CCC=C(C)C)[C@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@H]3CC[C@@H](C4(C)C)O)C)C
InChI
InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)23-16-18-29(7)25-13-12-24-21(11-14-26(30)27(24,4)5)22(25)15-17-28(23,29)6/h9,13,20-24,26,30H,8,10-12,14-18H2,1-7H3/t20?,21-,22-,23-,24-,26+,28+,29-/m1/s1
InChIKey
CIUWDTKQGZYEEE-KNASIGBRSA-N
Compound name
(3S,5R,9R,10R,13S,14S,17R)-4,4,13,14-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.3705 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.37778 209.9
[M+Na]+ 435.35972 212.6
[M-H]- 411.36322 211.6
[M+NH4]+ 430.40432 230.6
[M+K]+ 451.33366 205.3
[M+H-H2O]+ 395.36776 203.6
[M+HCOO]- 457.36870 213.6
[M+CH3COO]- 471.38435 230.7
[M+Na-2H]- 433.34517 203.7
[M]+ 412.36995 203.5
[M]- 412.37105 203.5
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.