CID 463516

173106-40-6

Structural Information

Molecular Formula
C43H72N2O6
SMILES
C[C@@]12CC[C@]3(CC[C@H]([C@@H]3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C(=C)CNCC(=O)O)C(=O)NCCCCCCCCCCC(=O)O
InChI
InChI=1S/C43H72N2O6/c1-29(27-44-28-36(49)50)30-18-23-43(38(51)45-26-14-12-10-8-7-9-11-13-15-35(47)48)25-24-41(5)31(37(30)43)16-17-33-40(4)21-20-34(46)39(2,3)32(40)19-22-42(33,41)6/h30-34,37,44,46H,1,7-28H2,2-6H3,(H,45,51)(H,47,48)(H,49,50)/t30-,31+,32-,33+,34-,37+,40-,41+,42+,43-/m0/s1
InChIKey
SESXEXHHXGFZGS-MEUQDLEQSA-N
Compound name
11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-[3-(carboxymethylamino)prop-1-en-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

712.53906 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.54634 266.7
[M+Na]+ 735.52828 261.7
[M-H]- 711.53178 261.5
[M+NH4]+ 730.57288 276.3
[M+K]+ 751.50222 256.6
[M+H-H2O]+ 695.53632 261.8
[M+HCOO]- 757.53726 258.5
[M+CH3COO]- 771.55291 285.7
[M+Na-2H]- 733.51373 259.3
[M]+ 712.53851 261.0
[M]- 712.53961 261.0
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.