CID 3069511

84849-15-0

Structural Information

Molecular Formula
C27H38O7
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)C5=CC=CC=C5)(C)O)O)O)O
InChI
InChI=1S/C27H38O7/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/h5-9,16-21,28-29,31-33H,10-14H2,1-4H3/t16-,17-,18-,19-,20+,21?,24+,25+,26?,27-/m0/s1
InChIKey
ILFZIIZVYOINKM-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] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.26175 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.26903 215.8
[M+Na]+ 497.25097 221.6
[M-H]- 473.25447 218.8
[M+NH4]+ 492.29557 235.6
[M+K]+ 513.22491 216.7
[M+H-H2O]+ 457.25901 212.5
[M+HCOO]- 519.25995 218.5
[M+CH3COO]- 533.27560 221.4
[M+Na-2H]- 495.23642 214.5
[M]+ 474.26120 211.8
[M]- 474.26230 211.8
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.