CID 16077446

Lup-20(30)-en-29-oic acid, 3-hydroxy-, (3.beta.,5.xi.,9.xi.,13.xi.,18.xi.)-

Structural Information

Molecular Formula
C30H48O3
SMILES
C[C@]12CC[C@H](C1C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=C)C(=O)O
InChI
InChI=1S/C30H48O3/c1-18(25(32)33)19-10-13-27(4)16-17-29(6)20(24(19)27)8-9-22-28(5)14-12-23(31)26(2,3)21(28)11-15-30(22,29)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20?,21?,22?,23-,24?,27+,28-,29+,30+/m0/s1
InChIKey
JIKATBILIOXIMO-ULHDTYABSA-N
Compound name
2-[(1R,3aR,5aR,5bR,9S,11aR)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

456.36035 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.36763 215.2
[M+Na]+ 479.34957 218.9
[M-H]- 455.35307 215.8
[M+NH4]+ 474.39417 237.5
[M+K]+ 495.32351 211.5
[M+H-H2O]+ 439.35761 208.6
[M+HCOO]- 501.35855 212.5
[M+CH3COO]- 515.37420 219.6
[M+Na-2H]- 477.33502 210.4
[M]+ 456.35980 206.1
[M]- 456.36090 206.1
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.