CID 5278402

6-hydroxy-6-(hydroxy-pentamethyl-dioxo-[?]yl)-2-methyl-4-oxo-heptanoic acid

Structural Information

Molecular Formula
C30H40O8
SMILES
CC(CC(=O)CC(C)(C1=C[C@H]([C@@]2([C@@]1(C(=O)C=C3C24C(O4)C[C@@H]5[C@@]3(CCC(=O)C5(C)C)C)C)C)O)O)C(=O)O
InChI
InChI=1S/C30H40O8/c1-15(24(35)36)10-16(31)14-27(5,37)19-12-22(34)29(7)28(19,6)21(33)11-18-26(4)9-8-20(32)25(2,3)17(26)13-23-30(18,29)38-23/h11-12,15,17,22-23,34,37H,8-10,13-14H2,1-7H3,(H,35,36)/t15?,17-,22+,23?,26-,27?,28-,29+,30?/m0/s1
InChIKey
DYPIHYCSZZORMA-CEFPFLTRSA-N
Compound name
6-hydroxy-6-[(5R,10S,14R,17R,18S)-17-hydroxy-6,6,10,14,18-pentamethyl-7,13-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadeca-11,15-dien-15-yl]-2-methyl-4-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

528.27234 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.27962 216.1
[M+Na]+ 551.26156 223.2
[M-H]- 527.26506 218.7
[M+NH4]+ 546.30616 228.6
[M+K]+ 567.23550 222.9
[M+H-H2O]+ 511.26960 216.8
[M+HCOO]- 573.27054 213.5
[M+CH3COO]- 587.28619 247.2
[M+Na-2H]- 549.24701 218.6
[M]+ 528.27179 224.0
[M]- 528.27289 224.0
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.