CID 172407820

Stromemycin aglycone

Structural Information

Molecular Formula
C32H38O7
SMILES
CCCC/C=C/C=C/CC1=C(C(=CC(=C1)O)O)C(=O)OC2=CC(=C(C(=C2)O)C(=O)O)C/C=C/C=C/CCCC
InChI
InChI=1S/C32H38O7/c1-3-5-7-9-11-13-15-17-23-19-25(33)21-27(34)30(23)32(38)39-26-20-24(29(31(36)37)28(35)22-26)18-16-14-12-10-8-6-4-2/h9-16,19-22,33-35H,3-8,17-18H2,1-2H3,(H,36,37)/b11-9+,12-10+,15-13+,16-14+
InChIKey
KFCSZZUTLKLUKN-UYFZKRQQSA-N
Compound name
4-[2,4-dihydroxy-6-[(2E,4E)-nona-2,4-dienyl]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

534.2618 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.26908 233.4
[M+Na]+ 557.25102 235.9
[M-H]- 533.25452 233.2
[M+NH4]+ 552.29562 236.2
[M+K]+ 573.22496 227.9
[M+H-H2O]+ 517.25906 224.0
[M+HCOO]- 579.26000 245.8
[M+CH3COO]- 593.27565 242.7
[M+Na-2H]- 555.23647 224.3
[M]+ 534.26125 237.7
[M]- 534.26235 237.7
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.