CID 125345

Gliderinin

Structural Information

Molecular Formula
C29H42O4
SMILES
C[C@@]1(CC[C@H]2CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C2=C1)C)C(=O)O
InChI
InChI=1S/C29H42O4/c1-25(2)21-9-14-29(6)23(27(21,4)12-10-22(25)31)20(30)15-19-18-16-26(3,24(32)33)11-7-17(18)8-13-28(19,29)5/h15-17,21-23,31H,7-14H2,1-6H3,(H,32,33)/t17-,21-,22-,23+,26-,27-,28+,29+/m0/s1
InChIKey
GTEBNRQRSIJPHQ-XFFWNHRZSA-N
Compound name
(2S,4aR,6aR,6aS,6bR,8aR,10S,12aS)-10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-13-oxo-3,4,4a,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

129
Patents

454.30832 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.31560 210.0
[M+Na]+ 477.29754 216.0
[M-H]- 453.30104 211.6
[M+NH4]+ 472.34214 230.8
[M+K]+ 493.27148 210.1
[M+H-H2O]+ 437.30558 201.0
[M+HCOO]- 499.30652 209.4
[M+CH3COO]- 513.32217 215.4
[M+Na-2H]- 475.28299 210.1
[M]+ 454.30777 203.9
[M]- 454.30887 203.9
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