CID 473100

3,28-di-o-succinyl-betulin

Structural Information

Molecular Formula
C38H58O8
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)CCC(=O)O)C)COC(=O)CCC(=O)O
InChI
InChI=1S/C38H58O8/c1-23(2)24-14-19-38(22-45-31(43)12-10-29(39)40)21-20-36(6)25(33(24)38)8-9-27-35(5)17-16-28(46-32(44)13-11-30(41)42)34(3,4)26(35)15-18-37(27,36)7/h24-28,33H,1,8-22H2,2-7H3,(H,39,40)(H,41,42)/t24-,25+,26-,27+,28-,33+,35-,36+,37+,38+/m0/s1
InChIKey
KVBSNHACBJJCBD-ONLIAXPOSA-N
Compound name
4-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxypropanoyloxy)-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]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

642.41315 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.42043 250.8
[M+Na]+ 665.40237 249.6
[M-H]- 641.40587 248.6
[M+NH4]+ 660.44697 264.3
[M+K]+ 681.37631 246.4
[M+H-H2O]+ 625.41041 246.6
[M+HCOO]- 687.41135 243.3
[M+CH3COO]- 701.42700 267.8
[M+Na-2H]- 663.38782 243.6
[M]+ 642.41260 248.0
[M]- 642.41370 248.0
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