CID 236415

Betulin diacetate

Structural Information

Molecular Formula
C34H54O4
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)C)C)COC(=O)C
InChI
InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1
InChIKey
MIROITGPMGDCGI-MQXQNARFSA-N
Compound name
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-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]chrysen-3a-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

438
References

133
Patents

526.4022 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.40948 229.5
[M+Na]+ 549.39142 231.8
[M-H]- 525.39492 231.5
[M+NH4]+ 544.43602 249.9
[M+K]+ 565.36536 226.2
[M+H-H2O]+ 509.39946 222.2
[M+HCOO]- 571.40040 227.5
[M+CH3COO]- 585.41605 251.8
[M+Na-2H]- 547.37687 223.2
[M]+ 526.40165 224.7
[M]- 526.40275 224.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.