CID 3006311

3-o-acyl betulin derivative

Structural Information

Molecular Formula
C36H58O5
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)CC(C)(C)C(=O)O)C)CO
InChI
InChI=1S/C36H58O5/c1-22(2)23-12-17-36(21-37)19-18-34(8)24(29(23)36)10-11-26-33(7)15-14-27(41-28(38)20-31(3,4)30(39)40)32(5,6)25(33)13-16-35(26,34)9/h23-27,29,37H,1,10-21H2,2-9H3,(H,39,40)/t23-,24+,25-,26+,27-,29+,33-,34+,35+,36+/m0/s1
InChIKey
QWDFGGPAEGNWJO-RKBIRBBZSA-N
Compound name
4-[[(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]-2,2-dimethyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

570.4284 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.43568 240.0
[M+Na]+ 593.41762 240.8
[M-H]- 569.42112 238.8
[M+NH4]+ 588.46222 257.3
[M+K]+ 609.39156 235.6
[M+H-H2O]+ 553.42566 235.2
[M+HCOO]- 615.42660 233.0
[M+CH3COO]- 629.44225 256.5
[M+Na-2H]- 591.40307 235.2
[M]+ 570.42785 234.2
[M]- 570.42895 234.2
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