CID 473101

3,28-di-o-glutaryl-betulin

Structural Information

Molecular Formula
C40H62O8
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)COC(=O)CCCC(=O)O
InChI
InChI=1S/C40H62O8/c1-25(2)26-16-21-40(24-47-33(45)12-8-10-31(41)42)23-22-38(6)27(35(26)40)14-15-29-37(5)19-18-30(48-34(46)13-9-11-32(43)44)36(3,4)28(37)17-20-39(29,38)7/h26-30,35H,1,8-24H2,2-7H3,(H,41,42)(H,43,44)/t26-,27+,28-,29+,30-,35+,37-,38+,39+,40+/m0/s1
InChIKey
ZDWDTKHKPQYEFD-FDFTVIMQSA-N
Compound name
5-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(4-carboxybutanoyloxy)-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-3a-yl]methoxy]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

670.44446 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.45174 258.2
[M+Na]+ 693.43368 256.0
[M-H]- 669.43718 255.5
[M+NH4]+ 688.47828 270.5
[M+K]+ 709.40762 252.6
[M+H-H2O]+ 653.44172 253.8
[M+HCOO]- 715.44266 250.0
[M+CH3COO]- 729.45831 272.9
[M+Na-2H]- 691.41913 250.2
[M]+ 670.44391 255.9
[M]- 670.44501 255.9
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.