CID 71594638

(6ar,6br,8as,11r,14br)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-2,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1h-picen-3-one

Structural Information

Molecular Formula
C30H48O2
SMILES
C[C@]12CC[C@@](C=C1C3CCC4[C@]5(CCC(=O)C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)(C)CO
InChI
InChI=1S/C30H48O2/c1-25(2)22-10-13-30(7)23(28(22,5)12-11-24(25)32)9-8-20-21-18-26(3,19-31)14-15-27(21,4)16-17-29(20,30)6/h18,20,22-23,31H,8-17,19H2,1-7H3/t20?,22?,23?,26-,27-,28+,29-,30-/m1/s1
InChIKey
YMNLXMXTZKUAJB-ILPYAAJVSA-N
Compound name
(6aR,6bR,8aS,11R,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-2,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.36542 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.37270 208.4
[M+Na]+ 463.35464 214.2
[M-H]- 439.35814 210.9
[M+NH4]+ 458.39924 232.1
[M+K]+ 479.32858 207.4
[M+H-H2O]+ 423.36268 197.2
[M+HCOO]- 485.36362 208.3
[M+CH3COO]- 499.37927 213.9
[M+Na-2H]- 461.34009 208.8
[M]+ 440.36487 201.1
[M]- 440.36597 201.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.