CID 397621

Nsc705963

Structural Information

Molecular Formula
C46H74O8
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/C46H74O8/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/h30-34,39H,3,12-28H2,1-2,4-11H3,(H,47,48)(H,49,50)/t30-,31+,32-,33+,34-,39+,41?,42?,43-,44+,45+,46+/m0/s1
InChIKey
CJQOTZJAVRNLRG-CKEIDAIISA-N
Compound name
5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[3-(carboxymethyl)-3-methylpentanoyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-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

754.5384 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.54568 273.7
[M+Na]+ 777.52762 269.3
[M-H]- 753.53112 269.6
[M+NH4]+ 772.57222 282.7
[M+K]+ 793.50156 267.7
[M+H-H2O]+ 737.53566 271.6
[M+HCOO]- 799.53660 260.6
[M+CH3COO]- 813.55225 288.9
[M+Na-2H]- 775.51307 268.7
[M]+ 754.53785 272.8
[M]- 754.53895 272.8
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.