CID 467403

3-o-succinyl-dihydrobetulinic acid

Structural Information

Molecular Formula
C34H54O6
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)C(=O)O
InChI
InChI=1S/C34H54O6/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/h20-25,28H,8-19H2,1-7H3,(H,35,36)(H,38,39)/t21-,22+,23-,24+,25-,28+,31-,32+,33+,34-/m0/s1
InChIKey
TWEQJWVGIHGZEG-PBWYTAEDSA-N
Compound name
(1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxypropanoyloxy)-5a,5b,8,8,11a-pentamethyl-1-propan-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

1
References

0
Patents

558.392 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.39928 235.5
[M+Na]+ 581.38122 236.3
[M-H]- 557.38472 234.6
[M+NH4]+ 576.42582 253.0
[M+K]+ 597.35516 232.0
[M+H-H2O]+ 541.38926 230.5
[M+HCOO]- 603.39020 229.8
[M+CH3COO]- 617.40585 253.6
[M+Na-2H]- 579.36667 229.2
[M]+ 558.39145 230.4
[M]- 558.39255 230.4
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.