CID 455274

Betulinic acid, 3-o-benzoate

Structural Information

Molecular Formula
C37H52O4
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)C6=CC=CC=C6)C)C(=O)O
InChI
InChI=1S/C37H52O4/c1-23(2)25-15-20-37(32(39)40)22-21-35(6)26(30(25)37)13-14-28-34(5)18-17-29(41-31(38)24-11-9-8-10-12-24)33(3,4)27(34)16-19-36(28,35)7/h8-12,25-30H,1,13-22H2,2-7H3,(H,39,40)/t25?,26-,27+,28-,29+,30-,34+,35-,36-,37+/m1/s1
InChIKey
NLNQDRBZXLUPQC-CJAQEEKVSA-N
Compound name
(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-benzoyloxy-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

1
References

0
Patents

560.38654 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.39382 239.6
[M+Na]+ 583.37576 241.4
[M-H]- 559.37926 243.3
[M+NH4]+ 578.42036 257.1
[M+K]+ 599.34970 234.7
[M+H-H2O]+ 543.38380 229.2
[M+HCOO]- 605.38474 236.5
[M+CH3COO]- 619.40039 242.0
[M+Na-2H]- 581.36121 232.5
[M]+ 560.38599 231.6
[M]- 560.38709 231.6
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.