CID 44557652

Norselic acid e

Structural Information

Molecular Formula
C31H42O5
SMILES
CC[C@@](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)C=C[C@]34C)C(=O)O)(C(=C)C)OC(=O)C
InChI
InChI=1S/C31H42O5/c1-7-30(19(2)3,36-21(5)32)16-12-20(4)25-10-11-27-24-9-8-22-18-23(33)13-15-29(22,6)26(24)14-17-31(25,27)28(34)35/h8-9,13,15,18,20,24-27H,2,7,10-12,14,16-17H2,1,3-6H3,(H,34,35)/t20-,24-,25-,26+,27+,29+,30-,31+/m1/s1
InChIKey
JFWKHVJJUMJZAN-RKDCWTDHSA-N
Compound name
(8R,9S,10R,13S,14S,17R)-17-[(2R,5R)-5-acetyloxy-5-ethyl-6-methylhept-6-en-2-yl]-10-methyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-13-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

494.30322 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.31050 224.0
[M+Na]+ 517.29244 225.3
[M-H]- 493.29594 225.5
[M+NH4]+ 512.33704 238.3
[M+K]+ 533.26638 220.8
[M+H-H2O]+ 477.30048 218.7
[M+HCOO]- 539.30142 227.5
[M+CH3COO]- 553.31707 243.3
[M+Na-2H]- 515.27789 219.3
[M]+ 494.30267 222.9
[M]- 494.30377 222.9
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

No patent data available for this compound.