CID 134815872

Xylomolin h

Structural Information

Molecular Formula
C33H40O13
SMILES
CC(C)C(=O)O[C@@]12C[C@@]3([C@@H](C(=O)[C@@]1([C@]4([C@@H]([C@@]2([C@H]3C(C(=O)OC)O)C)CC[C@@]5(C4=CC(=O)O[C@H]5C6=COC=C6)C)O)O)OC(=O)C)C
InChI
InChI=1S/C33H40O13/c1-15(2)26(38)46-31-14-29(5)22(21(36)27(39)42-7)30(31,6)18-8-10-28(4)19(12-20(35)45-24(28)17-9-11-43-13-17)32(18,40)33(31,41)23(37)25(29)44-16(3)34/h9,11-13,15,18,21-22,24-25,36,40-41H,8,10,14H2,1-7H3/t18-,21?,22+,24+,25-,28-,29+,30-,31-,32-,33-/m1/s1
InChIKey
ZTJJAPHOTQYUNH-RMZBSPSXSA-N
Compound name
[(1S,2R,5R,6R,11R,12S,14S,15S,17R,18S)-14-acetyloxy-6-(furan-3-yl)-11,12-dihydroxy-18-(1-hydroxy-2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8,13-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.012,17]octadec-9-en-17-yl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

644.2469 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.25418 233.8
[M+Na]+ 667.23612 236.6
[M-H]- 643.23962 237.5
[M+NH4]+ 662.28072 236.6
[M+K]+ 683.21006 234.7
[M+H-H2O]+ 627.24416 224.4
[M+HCOO]- 689.24510 238.4
[M+CH3COO]- 703.26075 263.8
[M+Na-2H]- 665.22157 246.7
[M]+ 644.24635 244.4
[M]- 644.24745 244.4
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.