CID 3010857

Methyl trihydroxy-methyl-[(2s)-2-methyl-5-oxo-tetrahydrofuran-2-yl]-tetraoxo-[?]carboxylate

Structural Information

Molecular Formula
C32H26O12
SMILES
CC1=CC2=C(C(=C1)O)C(=O)[C@]3(C(=O)C4C=CC3(C2=O)CC5=CC6=C(C(=O)C[C@](O6)(C(=O)OC)[C@@]7(CCC(=O)O7)C)C(=C45)O)O
InChI
InChI=1S/C32H26O12/c1-13-8-16-22(17(33)9-13)27(39)32(41)26(38)15-4-7-30(32,25(16)37)11-14-10-19-23(24(36)21(14)15)18(34)12-31(43-19,28(40)42-3)29(2)6-5-20(35)44-29/h4,7-10,15,33,36,41H,5-6,11-12H2,1-3H3/t15?,29-,30?,31-,32-/m0/s1
InChIKey
AIVCEDJOPCMJDC-MXGRBCLRSA-N
Compound name
methyl (7R,15S)-11,15,18-trihydroxy-20-methyl-7-[(2S)-2-methyl-5-oxooxolan-2-yl]-9,14,16,23-tetraoxo-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

602.14246 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.14974 230.1
[M+Na]+ 625.13168 240.3
[M-H]- 601.13518 237.2
[M+NH4]+ 620.17628 242.5
[M+K]+ 641.10562 238.1
[M+H-H2O]+ 585.13972 225.9
[M+HCOO]- 647.14066 228.8
[M+CH3COO]- 661.15631 234.8
[M+Na-2H]- 623.11713 239.6
[M]+ 602.14191 234.6
[M]- 602.14301 234.6
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.