CID 469168

Nsc692259

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)O)OC(=O)C6=CC=C(C=C6)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(39)24(43-30(40)22-8-10-23(38)11-9-22)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
QNPDXTIZTMEDPN-ODHVOXSDSA-N
Compound name
(4aS,6bR,10R,11R,12aR,14aS)-10-hydroxy-11-(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

22
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

patents stripe