CID 463526

150840-49-6

Structural Information

Molecular Formula
C40H67NO5
SMILES
CC(=O)[C@@H]1CC[C@]2([C@H]1C3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)NCCCCCCCCCCC(=O)O
InChI
InChI=1S/C40H67NO5/c1-27(42)28-18-23-40(35(46)41-26-14-12-10-8-7-9-11-13-15-33(44)45)25-24-38(5)29(34(28)40)16-17-31-37(4)21-20-32(43)36(2,3)30(37)19-22-39(31,38)6/h28-32,34,43H,7-26H2,1-6H3,(H,41,46)(H,44,45)/t28-,29?,30-,31+,32-,34+,37-,38+,39+,40-/m0/s1
InChIKey
GAVBICAHSHTFPO-QPPLJHNISA-N
Compound name
11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13bS)-1-acetyl-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

641.50195 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.50923 256.6
[M+Na]+ 664.49117 254.3
[M-H]- 640.49467 253.9
[M+NH4]+ 659.53577 270.3
[M+K]+ 680.46511 248.1
[M+H-H2O]+ 624.49921 250.1
[M+HCOO]- 686.50015 250.5
[M+CH3COO]- 700.51580 271.8
[M+Na-2H]- 662.47662 249.1
[M]+ 641.50140 251.5
[M]- 641.50250 251.5
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.