CID 467412

3-deoxy-3-oxo-dihydrobetulinic acid 28-dimethylcarbamic anhydride

Structural Information

Molecular Formula
C33H53NO4
SMILES
CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C(=O)OC(=O)N(C)C
InChI
InChI=1S/C33H53NO4/c1-20(2)21-12-17-33(27(36)38-28(37)34(8)9)19-18-31(6)22(26(21)33)10-11-24-30(5)15-14-25(35)29(3,4)23(30)13-16-32(24,31)7/h20-24,26H,10-19H2,1-9H3/t21-,22+,23-,24+,26+,30-,31+,32+,33-/m0/s1
InChIKey
WTIDERSKSGNFIN-MFEKPBSWSA-N
Compound name
dimethylcarbamoyl (1S,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

527.39746 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.40474 224.8
[M+Na]+ 550.38668 226.8
[M-H]- 526.39018 228.0
[M+NH4]+ 545.43128 245.5
[M+K]+ 566.36062 223.2
[M+H-H2O]+ 510.39472 218.1
[M+HCOO]- 572.39566 224.6
[M+CH3COO]- 586.41131 256.4
[M+Na-2H]- 548.37213 219.6
[M]+ 527.39691 220.3
[M]- 527.39801 220.3
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.