CID 484937

Betulin dinicotinate

Structural Information

Molecular Formula
C42H56N2O4
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)C6=CN=CC=C6)C)COC(=O)C7=CN=CC=C7
InChI
InChI=1S/C42H56N2O4/c1-27(2)30-14-19-42(26-47-36(45)28-10-8-22-43-24-28)21-20-40(6)31(35(30)42)12-13-33-39(5)17-16-34(48-37(46)29-11-9-23-44-25-29)38(3,4)32(39)15-18-41(33,40)7/h8-11,22-25,30-35H,1,12-21,26H2,2-7H3/t30-,31+,32-,33+,34-,35+,39-,40+,41+,42+/m0/s1
InChIKey
CLJIKNOYNZXNRG-QDMGQGEMSA-N
Compound name
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-(pyridine-3-carbonyloxy)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

652.424 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.43128 260.1
[M+Na]+ 675.41322 260.7
[M-H]- 651.41672 264.9
[M+NH4]+ 670.45782 270.7
[M+K]+ 691.38716 254.4
[M+H-H2O]+ 635.42126 243.0
[M+HCOO]- 697.42220 255.5
[M+CH3COO]- 711.43785 260.2
[M+Na-2H]- 673.39867 252.1
[M]+ 652.42345 253.1
[M]- 652.42455 253.1
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.