CID 3009470

Chembl186769

Structural Information

Molecular Formula
C35H56O5
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)OC(=O)CCCC(=O)O)C)CO
InChI
InChI=1S/C35H56O5/c1-22(2)23-13-18-35(21-36)20-19-33(6)24(30(23)35)11-12-26-32(5)16-15-27(40-29(39)10-8-9-28(37)38)31(3,4)25(32)14-17-34(26,33)7/h23-27,30,36H,1,8-21H2,2-7H3,(H,37,38)/t23-,24+,25-,26+,27-,30+,32-,33+,34+,35+/m0/s1
InChIKey
FOVWGADYBUJBTJ-DISCMUJQSA-N
Compound name
5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-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]chrysen-9-yl]oxy]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

556.4128 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.42008 238.0
[M+Na]+ 579.40202 238.9
[M-H]- 555.40552 237.0
[M+NH4]+ 574.44662 255.7
[M+K]+ 595.37596 232.8
[M+H-H2O]+ 539.41006 231.9
[M+HCOO]- 601.41100 232.8
[M+CH3COO]- 615.42665 253.3
[M+Na-2H]- 577.38747 231.4
[M]+ 556.41225 232.1
[M]- 556.41335 232.1
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