CID 49864372

Norselic acid b

Structural Information

Molecular Formula
C29H44O4
SMILES
CC[C@@](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C=CC(=O)C4)C)C(=O)O)(C(=C)C)O
InChI
InChI=1S/C29H44O4/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/h12,14,19-20,22-25,33H,2,6-11,13,15-17H2,1,3-5H3,(H,31,32)/t19-,20+,22-,23-,24+,25+,27+,28-,29+/m1/s1
InChIKey
KTOLWQCZNYCQTO-SHAFGOBASA-N
Compound name
(5S,8R,9S,10R,13S,14S,17R)-17-[(2R,5R)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-10-methyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

456.32397 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.33125 217.0
[M+Na]+ 479.31319 217.1
[M-H]- 455.31669 216.5
[M+NH4]+ 474.35779 232.3
[M+K]+ 495.28713 211.5
[M+H-H2O]+ 439.32123 212.2
[M+HCOO]- 501.32217 217.4
[M+CH3COO]- 515.33782 234.6
[M+Na-2H]- 477.29864 211.6
[M]+ 456.32342 210.4
[M]- 456.32452 210.4
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.