CID 484615

(1s,2r,4as,6ar,6ar,6br,8ar,12as,14bs)-1,2,6a,6a,6b,9,9,12a-octamethyl-10-oxo-2,3,4,5,6,7,8,8a,11,12,13,14b-dodecahydro-1h-picene-4a-carboxylic acid

Structural Information

Molecular Formula
C31H48O3
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@]4([C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)[C@@H]2[C@H]1C)C)C(=O)O
InChI
InChI=1S/C31H48O3/c1-19-9-16-31(25(33)34)18-17-27(5)21(24(31)20(19)2)10-14-30(8)28(6)13-12-23(32)26(3,4)22(28)11-15-29(27,30)7/h10,19-20,22,24H,9,11-18H2,1-8H3,(H,33,34)/t19-,20+,22+,24+,27-,28+,29+,30-,31+/m1/s1
InChIKey
CWOTYIYSILMQNU-YGASABAZSA-N
Compound name
(1S,2R,4aS,6aR,6aR,6bR,8aR,12aS,14bS)-1,2,6a,6a,6b,9,9,12a-octamethyl-10-oxo-2,3,4,5,6,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

468.36035 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.36763 211.1
[M+Na]+ 491.34957 217.0
[M-H]- 467.35307 213.4
[M+NH4]+ 486.39417 233.7
[M+K]+ 507.32351 211.2
[M+H-H2O]+ 451.35761 201.2
[M+HCOO]- 513.35855 209.8
[M+CH3COO]- 527.37420 216.5
[M+Na-2H]- 489.33502 210.5
[M]+ 468.35980 204.9
[M]- 468.36090 204.9
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

No patent data available for this compound.