CID 3069510

84849-14-9

Structural Information

Molecular Formula
C27H44O7
SMILES
C[C@]1(CC23C[C@H]([C@]4([C@@H](C[C@@H](C4(C)C)O)[C@]([C@@H]2CC[C@H]1C3OC(=O)C5CCCCC5)(C)O)O)O)O
InChI
InChI=1S/C27H44O7/c1-23(2)19(28)12-18-25(4,32)17-11-10-16-21(34-22(30)15-8-6-5-7-9-15)26(17,14-24(16,3)31)13-20(29)27(18,23)33/h15-21,28-29,31-33H,5-14H2,1-4H3/t16-,17-,18-,19-,20+,21?,24+,25+,26?,27-/m0/s1
InChIKey
OHTMTBZXUAHCHO-QIXGXPHLSA-N
Compound name
[(3R,4R,6S,8S,9R,10R,13S,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] cyclohexanecarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.30872 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.31600 218.3
[M+Na]+ 503.29794 221.5
[M-H]- 479.30144 219.6
[M+NH4]+ 498.34254 237.5
[M+K]+ 519.27188 216.3
[M+H-H2O]+ 463.30598 215.3
[M+HCOO]- 525.30692 216.7
[M+CH3COO]- 539.32257 228.8
[M+Na-2H]- 501.28339 214.6
[M]+ 480.30817 210.2
[M]- 480.30927 210.2
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.