CID 455277

Betulinic acid, 3-o-succinate

Structural Information

Molecular Formula
C34H52O6
SMILES
CC(=C)C1CC[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)C(=O)O
InChI
InChI=1S/C34H52O6/c1-20(2)21-12-17-34(29(38)39)19-18-32(6)22(28(21)34)8-9-24-31(5)15-14-25(40-27(37)11-10-26(35)36)30(3,4)23(31)13-16-33(24,32)7/h21-25,28H,1,8-19H2,2-7H3,(H,35,36)(H,38,39)/t21?,22-,23+,24-,25+,28-,31+,32-,33-,34+/m1/s1
InChIKey
IPNHFMOCGOTVDP-QXQZZZQESA-N
Compound name
(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]chrysene-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

556.3764 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.38368 234.1
[M+Na]+ 579.36562 235.2
[M-H]- 555.36912 233.2
[M+NH4]+ 574.41022 251.6
[M+K]+ 595.33956 230.3
[M+H-H2O]+ 539.37366 229.1
[M+HCOO]- 601.37460 228.5
[M+CH3COO]- 615.39025 253.1
[M+Na-2H]- 577.35107 227.8
[M]+ 556.37585 228.3
[M]- 556.37695 228.3
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.