CID 463506

173106-15-5

Structural Information

Molecular Formula
C41H68O5
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[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)OCCCCCCCCCCC(=O)O
InChI
InChI=1S/C41H68O5/c1-28(2)29-19-24-41(36(45)46-27-15-13-11-9-8-10-12-14-16-34(43)44)26-25-39(6)30(35(29)41)17-18-32-38(5)22-21-33(42)37(3,4)31(38)20-23-40(32,39)7/h29-33,35,42H,1,8-27H2,2-7H3,(H,43,44)/t29-,30+,31-,32+,33-,35+,38-,39+,40+,41-/m0/s1
InChIKey
JCDRSFDOPOTLQW-OMDZWSJNSA-N
Compound name
11-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]oxyundecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

640.50665 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.51393 260.4
[M+Na]+ 663.49587 258.5
[M-H]- 639.49937 257.8
[M+NH4]+ 658.54047 274.5
[M+K]+ 679.46981 251.6
[M+H-H2O]+ 623.50391 253.5
[M+HCOO]- 685.50485 253.0
[M+CH3COO]- 699.52050 269.2
[M+Na-2H]- 661.48132 251.1
[M]+ 640.50610 256.0
[M]- 640.50720 256.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.