CID 44557570

Norselic acid a

Structural Information

Molecular Formula
C29H40O4
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)O
InChI
InChI=1S/C29H40O4/c1-6-28(33,18(2)3)15-11-19(4)23-9-10-25-22-8-7-20-17-21(30)12-14-27(20,5)24(22)13-16-29(23,25)26(31)32/h7-8,12,14,17,19,22-25,33H,2,6,9-11,13,15-16H2,1,3-5H3,(H,31,32)/t19-,22-,23-,24+,25+,27+,28-,29+/m1/s1
InChIKey
RZICIXRISYIONZ-QEYQUZSWSA-N
Compound name
(8R,9S,10R,13S,14S,17R)-17-[(2R,5R)-5-ethyl-5-hydroxy-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

452.29266 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.29994 215.4
[M+Na]+ 475.28188 217.4
[M-H]- 451.28538 216.0
[M+NH4]+ 470.32648 231.1
[M+K]+ 491.25582 211.6
[M+H-H2O]+ 435.28992 210.3
[M+HCOO]- 497.29086 218.8
[M+CH3COO]- 511.30651 233.7
[M+Na-2H]- 473.26733 211.8
[M]+ 452.29211 211.8
[M]- 452.29321 211.8
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.