CID 467401

28-o-benzyldihydrobetulinic acid

Structural Information

Molecular Formula
C37H56O3
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)O)C)C(=O)OCC6=CC=CC=C6
InChI
InChI=1S/C37H56O3/c1-24(2)26-15-20-37(32(39)40-23-25-11-9-8-10-12-25)22-21-35(6)27(31(26)37)13-14-29-34(5)18-17-30(38)33(3,4)28(34)16-19-36(29,35)7/h8-12,24,26-31,38H,13-23H2,1-7H3/t26-,27+,28-,29+,30-,31+,34-,35+,36+,37-/m0/s1
InChIKey
MJIRTFHPZNWMSF-LYOFKBFXSA-N
Compound name
benzyl (1S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-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-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

548.423 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.43028 240.3
[M+Na]+ 571.41222 242.1
[M-H]- 547.41572 244.1
[M+NH4]+ 566.45682 258.6
[M+K]+ 587.38616 234.8
[M+H-H2O]+ 531.42026 228.8
[M+HCOO]- 593.42120 237.7
[M+CH3COO]- 607.43685 242.8
[M+Na-2H]- 569.39767 233.2
[M]+ 548.42245 232.5
[M]- 548.42355 232.5
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