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

118
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

literature stripe

Patent stripe

patents stripe