CID 49775662

Ignt1

Structural Information

Molecular Formula
C31H52O3
SMILES
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@]2(CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)C)O)C
InChI
InChI=1S/C31H52O3/c1-21(2)11-10-16-30(8,34)25-14-20-31(9)28(6)18-12-23(22(3)4)27(5,17-15-26(32)33)24(28)13-19-29(25,31)7/h11,23-25,34H,3,10,12-20H2,1-2,4-9H3,(H,32,33)/t23-,24+,25-,27-,28+,29+,30-,31-/m0/s1
InChIKey
YFYONIVJWNMHLW-OOBVGNOCSA-N
Compound name
3-[(3S,3aR,5aR,6S,7S,9aR,9bS)-3-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3a,6,9a,9b-tetramethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

472.39163 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.39891 218.2
[M+Na]+ 495.38085 220.1
[M-H]- 471.38435 217.5
[M+NH4]+ 490.42545 236.7
[M+K]+ 511.35479 214.5
[M+H-H2O]+ 455.38889 216.1
[M+HCOO]- 517.38983 220.0
[M+CH3COO]- 531.40548 238.4
[M+Na-2H]- 493.36630 213.6
[M]+ 472.39108 215.0
[M]- 472.39218 215.0
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.