CID 172407822

Stromemycin anion

Structural Information

Molecular Formula
C38H48O12
SMILES
CCCC/C=C/C=C/CC1=CC(=C(C(=C1C(=O)OC2=CC(=C(C(=C2)O)C(=O)O)C/C=C/C=C/CCCC)O)C3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI
InChI=1S/C38H48O12/c1-3-5-7-9-11-13-15-17-23-19-25(21-27(41)29(23)37(46)47)49-38(48)30-24(18-16-14-12-10-8-6-4-2)20-26(40)31(33(30)43)36-35(45)34(44)32(42)28(22-39)50-36/h9-16,19-21,28,32,34-36,39-45H,3-8,17-18,22H2,1-2H3,(H,46,47)/b11-9+,12-10+,15-13+,16-14+/t28-,32-,34+,35-,36?/m1/s1
InChIKey
YMNASYLVGJTCAT-CGXAAYJUSA-N
Compound name
4-[2,4-dihydroxy-6-[(2E,4E)-nona-2,4-dienyl]-3-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoyl]oxy-2-hydroxy-6-[(2E,4E)-nona-2,4-dienyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

696.3146 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.32188 268.1
[M+Na]+ 719.30382 266.3
[M-H]- 695.30732 266.2
[M+NH4]+ 714.34842 260.0
[M+K]+ 735.27776 262.7
[M+H-H2O]+ 679.31186 257.5
[M+HCOO]- 741.31280 268.8
[M+CH3COO]- 755.32845 271.6
[M+Na-2H]- 717.28927 273.3
[M]+ 696.31405 261.2
[M]- 696.31515 261.2
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.