CID 469167

Nsc692258

Structural Information

Molecular Formula
C37H52O6
SMILES
C[C@@]12CCC3[C@@](C1CC[C@@]4(C2=CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)OC(=O)C6=CC=C(C=C6)O)O)C
InChI
InChI=1S/C37H52O6/c1-32(2)18-19-37(31(41)42)17-14-26-34(5)15-12-25-33(3,4)29(43-30(40)22-8-10-23(38)11-9-22)24(39)20-36(25,7)27(34)13-16-35(26,6)28(37)21-32/h8-11,14,24-25,27-29,38-39H,12-13,15-21H2,1-7H3,(H,41,42)/t24-,25?,27?,28?,29+,34+,35-,36+,37-/m1/s1
InChIKey
PRHXRDXOLIIRKM-ODHVOXSDSA-N
Compound name
(4aS,6bR,10R,11R,12aR,14aS)-11-hydroxy-10-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

592.3764 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.38368 241.9
[M+Na]+ 615.36562 245.7
[M-H]- 591.36912 243.7
[M+NH4]+ 610.41022 257.3
[M+K]+ 631.33956 241.5
[M+H-H2O]+ 575.37366 230.3
[M+HCOO]- 637.37460 236.0
[M+CH3COO]- 651.39025 243.9
[M+Na-2H]- 613.35107 239.6
[M]+ 592.37585 236.4
[M]- 592.37695 236.4
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

No patent data available for this compound.