CID 467410

Dihydrobetulinic acid 28-o-dimethylcarbamic anhydride

Structural Information

Molecular Formula
C33H55NO4
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)OC(=O)N(C)C
InChI
InChI=1S/C33H55NO4/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/h20-26,35H,10-19H2,1-9H3/t21-,22+,23-,24+,25-,26+,30-,31+,32+,33-/m0/s1
InChIKey
MNVBFQHPWHSEGB-JTRCCZFSSA-N
Compound name
dimethylcarbamoyl (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

0
Patents

529.4131 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.42038 227.4
[M+Na]+ 552.40232 228.8
[M-H]- 528.40582 229.2
[M+NH4]+ 547.44692 247.4
[M+K]+ 568.37626 225.1
[M+H-H2O]+ 512.41036 221.2
[M+HCOO]- 574.41130 225.5
[M+CH3COO]- 588.42695 255.0
[M+Na-2H]- 550.38777 221.7
[M]+ 529.41255 222.0
[M]- 529.41365 222.0
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.