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]+ 481.315996 218.3
[M+Na]+ 503.297938 221.5
[M-H]- 479.301444 219.6
[M+NH4]+ 498.342543 237.5
[M+K]+ 519.271878 216.3
[M+H-H2O]+ 463.305980 215.3
[M+HCOO]- 525.306921 216.7
[M+CH3COO]- 539.322571 228.8
[M+Na-2H]- 501.283386 214.6
[M]+ 480.30817142 210.2
[M]- 480.30926858 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.