CID 171120472

Lup-20(29)-en-3beta-(1-(2s-hydroxypropionate)-benzoic acid

Structural Information

Molecular Formula
C40H58O5
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)[C@H](CC6=CC(=CC=C6)C(=O)O)O)C)C
InChI
InChI=1S/C40H58O5/c1-24(2)27-14-17-37(5)20-21-39(7)28(33(27)37)12-13-31-38(6)18-16-32(36(3,4)30(38)15-19-40(31,39)8)45-35(44)29(41)23-25-10-9-11-26(22-25)34(42)43/h9-11,22,27-33,41H,1,12-21,23H2,2-8H3,(H,42,43)/t27-,28+,29-,30-,31+,32-,33+,37+,38-,39+,40+/m0/s1
InChIKey
YVPYUBPSANYADA-XSWYEGNCSA-N
Compound name
3-[(2S)-3-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-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]-2-hydroxy-3-oxopropyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.4284 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.43568 251.2
[M+Na]+ 641.41762 251.4
[M-H]- 617.42112 253.0
[M+NH4]+ 636.46222 265.7
[M+K]+ 657.39156 245.7
[M+H-H2O]+ 601.42566 242.4
[M+HCOO]- 663.42660 244.5
[M+CH3COO]- 677.44225 265.4
[M+Na-2H]- 639.40307 242.1
[M]+ 618.42785 244.0
[M]- 618.42895 244.0
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.