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

1
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

patents stripe