CID 16074532

Chembl215572

Structural Information

Molecular Formula
C47H77NO7
SMILES
C[C@@]12CC[C@]3(CCC(C=C3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)CC(C)(C)C(=O)O)C)C)(C)C)C(=O)NCCCCCCCCCCC(=O)O
InChI
InChI=1S/C47H77NO7/c1-41(2)25-27-47(39(52)48-29-17-15-13-11-10-12-14-16-18-37(49)50)28-26-45(8)32(33(47)30-41)19-20-35-44(7)23-22-36(55-38(51)31-42(3,4)40(53)54)43(5,6)34(44)21-24-46(35,45)9/h30,32,34-36H,10-29,31H2,1-9H3,(H,48,52)(H,49,50)(H,53,54)/t32-,34+,35-,36+,44+,45-,46-,47+/m1/s1
InChIKey
ICFHFWJEWJKPRF-ZQRRDRGJSA-N
Compound name
11-[[(4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-(3-carboxy-3-methylbutanoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carbonyl]amino]undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

767.57 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.57728 275.8
[M+Na]+ 790.55922 271.7
[M-H]- 766.56272 271.2
[M+NH4]+ 785.60382 284.1
[M+K]+ 806.53316 269.8
[M+H-H2O]+ 750.56726 269.0
[M+HCOO]- 812.56820 264.7
[M+CH3COO]- 826.58385 293.5
[M+Na-2H]- 788.54467 272.3
[M]+ 767.56945 274.5
[M]- 767.57055 274.5
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.