CID 3008859

[(1r)-1,5-dimethyl-3-oxo-hex-4-enyl]-hydroxy-trimethyl-[?]carboxylic acid

Structural Information

Molecular Formula
C30H46O4
SMILES
C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C(=O)O)O)C)C
InChI
InChI=1S/C30H46O4/c1-18(2)15-20(31)16-19(3)21-9-11-27(5)22-7-8-23-28(6,25(33)34)24(32)10-12-29(23)17-30(22,29)14-13-26(21,27)4/h15,19,21-24,32H,7-14,16-17H2,1-6H3,(H,33,34)/t19-,21-,22+,23+,24+,26-,27+,28+,29-,30+/m1/s1
InChIKey
BMJZOVISEITTRA-AHGLEFSXSA-N
Compound name
(1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-4-oxohept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.3396 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.34688 213.0
[M+Na]+ 493.32882 216.3
[M-H]- 469.33232 215.3
[M+NH4]+ 488.37342 228.7
[M+K]+ 509.30276 213.2
[M+H-H2O]+ 453.33686 210.7
[M+HCOO]- 515.33780 210.8
[M+CH3COO]- 529.35345 237.5
[M+Na-2H]- 491.31427 208.7
[M]+ 470.33905 211.7
[M]- 470.34015 211.7
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.