CID 18738120

Aramchol

Structural Information

Molecular Formula
C44H79NO5
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)N[C@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]3[C@@H]2C[C@@H]([C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=O)O)C)O)O)C
InChI
InChI=1S/C44H79NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(48)45-34-27-28-43(3)33(29-34)30-38(46)42-36-25-24-35(32(2)23-26-41(49)50)44(36,4)39(47)31-37(42)43/h32-39,42,46-47H,5-31H2,1-4H3,(H,45,48)(H,49,50)/t32-,33+,34+,35-,36+,37+,38-,39+,42+,43+,44-/m1/s1
InChIKey
SHKXZIQNFMOPBS-OOMQYRRCSA-N
Compound name
(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(icosanoylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

15
References

2756
Patents

701.5958 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.60308 281.4
[M+Na]+ 724.58502 273.2
[M-H]- 700.58852 275.6
[M+NH4]+ 719.62962 285.5
[M+K]+ 740.55896 266.0
[M+H-H2O]+ 684.59306 274.7
[M+HCOO]- 746.59400 275.8
[M+CH3COO]- 760.60965 284.4
[M+Na-2H]- 722.57047 266.9
[M]+ 701.59525 278.9
[M]- 701.59635 278.9
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

patents stripe