CID 455331

1-oh-maprounic acid

Structural Information

Molecular Formula
C30H48O4
SMILES
C[C@@]12CCC3[C@@](C1CC[C@@]4(C2=CCC5(C4CC(CC5)(C)C)C(=O)O)C)([C@@H](C[C@@H](C3(C)C)O)O)C
InChI
InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)13-10-19-27(5)11-8-18-26(3,4)22(31)16-23(32)29(18,7)20(27)9-12-28(19,6)21(30)17-25/h10,18,20-23,31-32H,8-9,11-17H2,1-7H3,(H,33,34)/t18?,20?,21?,22-,23+,27-,28+,29-,30?/m0/s1
InChIKey
ODPNDPZKFUBRFF-RJFCQSNLSA-N
Compound name
(6bR,10S,12R,12aR,14aS)-10,12-dihydroxy-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

2
References

0
Patents

472.35526 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.36254 215.3
[M+Na]+ 495.34448 220.7
[M-H]- 471.34798 215.1
[M+NH4]+ 490.38908 236.5
[M+K]+ 511.31842 215.0
[M+H-H2O]+ 455.35252 206.8
[M+HCOO]- 517.35346 211.3
[M+CH3COO]- 531.36911 219.6
[M+Na-2H]- 493.32993 215.0
[M]+ 472.35471 208.1
[M]- 472.35581 208.1
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.