CID 134816646

Xylomolin l2

Structural Information

Molecular Formula
C34H40O13
SMILES
C/C=C(\C)/C(=O)O[C@H]1[C@]2(C[C@@]3([C@]1([C@@H]4[C@]56C7=CC(=O)O[C@H]([C@@]7([C@H](C[C@@]5([C@@]3([C@H]2CC(=O)OC)C)OC(O4)(O6)C)O)C)C8=COC=C8)O)O)C
InChI
InChI=1S/C34H40O13/c1-8-16(2)24(38)44-25-27(3)15-31(39)29(5,18(27)11-21(36)41-7)32-13-20(35)28(4)19(12-22(37)43-23(28)17-9-10-42-14-17)34(32)26(33(25,31)40)45-30(6,46-32)47-34/h8-10,12,14,18,20,23,25-26,35,39-40H,11,13,15H2,1-7H3/b16-8+/t18-,20-,23-,25-,26+,27-,28-,29+,30?,31+,32-,33-,34+/m0/s1
InChIKey
UNNISQDGSAGFDR-KXWZFRAFSA-N
Compound name
[(1S,3S,4S,5S,10R,14R,15S,16R,18S,19S,20R,22S)-5-(furan-3-yl)-3,15,16-trihydroxy-19-(2-methoxy-2-oxoethyl)-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

656.2469 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.25418 236.2
[M+Na]+ 679.23612 236.4
[M-H]- 655.23962 240.5
[M+NH4]+ 674.28072 238.8
[M+K]+ 695.21006 244.8
[M+H-H2O]+ 639.24416 234.4
[M+HCOO]- 701.24510 240.5
[M+CH3COO]- 715.26075 244.1
[M+Na-2H]- 677.22157 243.2
[M]+ 656.24635 241.3
[M]- 656.24745 241.3
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.