CID 470646

3-o-oxalyl-betulinic acid

Structural Information

Molecular Formula
C32H48O6
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C(=O)O)C)C(=O)O
InChI
InChI=1S/C32H48O6/c1-18(2)19-10-15-32(27(36)37)17-16-30(6)20(24(19)32)8-9-22-29(5)13-12-23(38-26(35)25(33)34)28(3,4)21(29)11-14-31(22,30)7/h19-24H,1,8-17H2,2-7H3,(H,33,34)(H,36,37)/t19-,20+,21?,22+,23-,24+,29-,30+,31+,32-/m0/s1
InChIKey
RXVKFKGUSQYPKZ-DWWSRHQJSA-N
Compound name
(1R,3aS,5aR,5bR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxalooxy-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-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

528.3451 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.35238 226.6
[M+Na]+ 551.33432 228.7
[M-H]- 527.33782 226.2
[M+NH4]+ 546.37892 245.4
[M+K]+ 567.30826 224.1
[M+H-H2O]+ 511.34236 221.9
[M+HCOO]- 573.34330 221.8
[M+CH3COO]- 587.35895 247.2
[M+Na-2H]- 549.31977 221.2
[M]+ 528.34455 220.2
[M]- 528.34565 220.2
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

No patent data available for this compound.