CID 122166

5-thca

Structural Information

Molecular Formula
C28H48O5
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@]4([C@@]3(CC[C@H](C4)O)C)C(=O)O)O)O)C
InChI
InChI=1S/C28H48O5/c1-16(2)7-6-8-17(3)19-9-10-20-24-21(13-23(31)27(19,20)5)26(4)12-11-18(29)14-28(26,25(32)33)15-22(24)30/h16-24,29-31H,6-15H2,1-5H3,(H,32,33)/t17-,18-,19-,20+,21+,22-,23+,24+,26-,27-,28+/m1/s1
InChIKey
JIFNDZCDNLFAKC-YAODFNMUSA-N
Compound name
(3R,5R,7R,8R,9S,10R,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

31
References

53
Patents

464.3502 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.35748 218.0
[M+Na]+ 487.33942 218.8
[M-H]- 463.34292 215.3
[M+NH4]+ 482.38402 234.2
[M+K]+ 503.31336 213.7
[M+H-H2O]+ 447.34746 214.6
[M+HCOO]- 509.34840 215.4
[M+CH3COO]- 523.36405 233.5
[M+Na-2H]- 485.32487 210.8
[M]+ 464.34965 211.1
[M]- 464.35075 211.1
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

patents stripe