CID 16074531

Chembl215393

Structural Information

Molecular Formula
C42H65NO8
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@]1(CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)CC(C)(C)C(=O)O)C)C)[C@@H]2C1)C)C)C
InChI
InChI=1S/C42H65NO8/c1-24(2)20-27(33(46)47)43-34(48)39(8)17-16-38(7)18-19-41(10)25(26(38)22-39)21-28(44)32-40(9)14-13-30(51-31(45)23-36(3,4)35(49)50)37(5,6)29(40)12-15-42(32,41)11/h21,24,26-27,29-30,32H,12-20,22-23H2,1-11H3,(H,43,48)(H,46,47)(H,49,50)/t26-,27-,29-,30-,32+,38+,39-,40-,41+,42+/m0/s1
InChIKey
UUHGGGIDYXHMLH-QBTHLLHFSA-N
Compound name
4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

711.471 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.47828 253.4
[M+Na]+ 734.46022 251.9
[M-H]- 710.46372 250.1
[M+NH4]+ 729.50482 264.1
[M+K]+ 750.43416 252.9
[M+H-H2O]+ 694.46826 249.7
[M+HCOO]- 756.46920 242.5
[M+CH3COO]- 770.48485 285.6
[M+Na-2H]- 732.44567 251.2
[M]+ 711.47045 251.4
[M]- 711.47155 251.4
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.