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

literature stripe

Patent stripe

patents stripe