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]+ 441.372696 211.7
[M+Na]+ 463.354638 216.1
[M-H]- 439.358144 213.7
[M+NH4]+ 458.399243 235.3
[M+K]+ 479.328578 207.9
[M+H-H2O]+ 423.362680 203.6
[M+HCOO]- 485.363621 211.3
[M+CH3COO]- 499.379271 216.8
[M+Na-2H]- 461.340086 207.5
[M]+ 440.36487142 203.0
[M]- 440.36596858 203.0
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.