CID 463504

150840-33-8

Structural Information

Molecular Formula
C41H67NO4
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C(=O)NCCCCCCCCCCC(=O)O
InChI
InChI=1S/C41H67NO4/c1-28(2)29-19-24-41(36(46)42-27-15-13-11-9-8-10-12-14-16-34(44)45)26-25-39(6)30(35(29)41)17-18-32-38(5)22-21-33(43)37(3,4)31(38)20-23-40(32,39)7/h29-32,35H,1,8-27H2,2-7H3,(H,42,46)(H,44,45)/t29-,30+,31-,32+,35+,38-,39+,40+,41-/m0/s1
InChIKey
AKRJZYQHODPVQT-DSMRCAPUSA-N
Compound name
11-[[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

637.507 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.51428 256.0
[M+Na]+ 660.49622 254.1
[M-H]- 636.49972 254.4
[M+NH4]+ 655.54082 270.5
[M+K]+ 676.47016 246.8
[M+H-H2O]+ 620.50426 248.7
[M+HCOO]- 682.50520 251.1
[M+CH3COO]- 696.52085 273.7
[M+Na-2H]- 658.48167 247.6
[M]+ 637.50645 250.5
[M]- 637.50755 250.5
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.