CID 397622

Nsc705964

Structural Information

Molecular Formula
C46H76O8
SMILES
CCC(C)(CC(=O)O)CC(=O)OC[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CC(C)(CC)CC(=O)O)C)C(C)C
InChI
InChI=1S/C46H76O8/c1-12-41(7,24-35(47)48)26-37(51)53-28-46-21-16-30(29(3)4)39(46)31-14-15-33-43(9)19-18-34(54-38(52)27-42(8,13-2)25-36(49)50)40(5,6)32(43)17-20-45(33,11)44(31,10)22-23-46/h29-34,39H,12-28H2,1-11H3,(H,47,48)(H,49,50)/t30-,31+,32-,33+,34-,39+,41?,42?,43-,44+,45+,46+/m0/s1
InChIKey
AYPOMMQBIVYJRS-CKEIDAIISA-N
Compound name
5-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[3-(carboxymethyl)-3-methylpentanoyl]oxy-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methoxy]-3-ethyl-3-methyl-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

756.554 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.56128 275.3
[M+Na]+ 779.54322 270.6
[M-H]- 755.54672 271.2
[M+NH4]+ 774.58782 284.3
[M+K]+ 795.51716 269.6
[M+H-H2O]+ 739.55126 273.1
[M+HCOO]- 801.55220 262.0
[M+CH3COO]- 815.56785 289.4
[M+Na-2H]- 777.52867 270.1
[M]+ 756.55345 275.0
[M]- 756.55455 275.0
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.