CID 131752053

3beta-hydroxy-22(30)-hopen-29-al

Structural Information

Molecular Formula
C30H48O2
SMILES
C[C@]12CC[C@H]([C@@H]1CC[C@@]3([C@@H]2CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C(=C)C=O
InChI
InChI=1S/C30H48O2/c1-19(18-31)20-10-14-27(4)21(20)11-16-29(6)23(27)8-9-24-28(5)15-13-25(32)26(2,3)22(28)12-17-30(24,29)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21-,22?,23+,24?,25-,27-,28-,29+,30+/m0/s1
InChIKey
IXBAWFNSWVWXAS-DJDCKNGGSA-N
Compound name
2-[(3R,3aS,5aR,5bR,9S,11aR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]prop-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.36542 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.37270 213.7
[M+Na]+ 463.35464 219.8
[M+NH4]+ 458.39924 229.0
[M+K]+ 479.32858 204.9
[M-H]- 439.35814 215.7
[M+Na-2H]- 461.34009 215.6
[M]+ 440.36487 215.8
[M]- 440.36597 215.8
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.