CID 463523

173106-24-6

Structural Information

Molecular Formula
C41H65NO5
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1C3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)O)C)C)C(=O)NCCCCCCCCCCC(=O)O
InChI
InChI=1S/C41H65NO5/c1-27(2)28-19-22-41(36(47)42-25-15-13-11-9-8-10-12-14-16-33(44)45)24-23-39(6)29(34(28)41)17-18-32-38(5)26-30(43)35(46)37(3,4)31(38)20-21-40(32,39)7/h26,28-29,31-32,34,43H,1,8-25H2,2-7H3,(H,42,47)(H,44,45)/t28-,29?,31-,32+,34+,38-,39+,40+,41-/m0/s1
InChIKey
PBBDTSDEDJSERZ-JBMBWVORSA-N
Compound name
11-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-10-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

651.48627 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.49355 256.8
[M+Na]+ 674.47549 256.0
[M-H]- 650.47899 254.7
[M+NH4]+ 669.52009 270.4
[M+K]+ 690.44943 249.2
[M+H-H2O]+ 634.48353 250.5
[M+HCOO]- 696.48447 252.0
[M+CH3COO]- 710.50012 274.9
[M+Na-2H]- 672.46094 249.5
[M]+ 651.48572 253.2
[M]- 651.48682 253.2
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.