CID 463525

150840-47-4

Structural Information

Molecular Formula
C41H71NO4
SMILES
CC(C)[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/C41H71NO4/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/h28-33,35,43H,8-27H2,1-7H3,(H,42,46)(H,44,45)/t29-,30?,31-,32+,33-,35+,38-,39+,40+,41-/m0/s1
InChIKey
BWXGKKFYQNUEHW-QRMIFHHBSA-N
Compound name
11-[[(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13bR)-9-hydroxy-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]chrysene-3a-carbonyl]amino]undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

641.5383 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.54558 259.3
[M+Na]+ 664.52752 256.5
[M-H]- 640.53102 256.4
[M+NH4]+ 659.57212 273.2
[M+K]+ 680.50146 249.8
[M+H-H2O]+ 624.53556 252.4
[M+HCOO]- 686.53650 252.6
[M+CH3COO]- 700.55215 272.8
[M+Na-2H]- 662.51297 250.5
[M]+ 641.53775 253.5
[M]- 641.53885 253.5
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.