CID 71596823

Artabotryol a

Structural Information

Molecular Formula
C30H48O3
SMILES
C[C@@H]1CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CCC4=C3CCC5[C@@]4(CC[C@H](C5(C)C)O)C)C)C
InChI
InChI=1S/C30H48O3/c1-18-8-10-23(33-26(18)32)19(2)20-12-16-30(7)22-9-11-24-27(3,4)25(31)14-15-28(24,5)21(22)13-17-29(20,30)6/h18-20,23-25,31H,8-17H2,1-7H3/t18-,19+,20-,23+,24?,25-,28-,29-,30+/m1/s1
InChIKey
RAVLYMWHELNCTR-MAKMCECFSA-N
Compound name
(3R,6S)-6-[(1S)-1-[(3R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyloxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

456.36035 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.36763 213.7
[M+Na]+ 479.34957 217.6
[M-H]- 455.35307 219.1
[M+NH4]+ 474.39417 233.0
[M+K]+ 495.32351 212.5
[M+H-H2O]+ 439.35761 206.1
[M+HCOO]- 501.35855 214.4
[M+CH3COO]- 515.37420 219.5
[M+Na-2H]- 477.33502 208.6
[M]+ 456.35980 206.7
[M]- 456.36090 206.7
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.