CID 25450

Kalamycin; nsc 137443; u 19718

Structural Information

Molecular Formula
C15H10O7
SMILES
CC1C2=C(C3C(O1)OC(=O)O3)C(=O)C4=C(C2=O)C(=CC=C4)O
InChI
InChI=1S/C15H10O7/c1-5-8-10(13-14(20-5)22-15(19)21-13)11(17)6-3-2-4-7(16)9(6)12(8)18/h2-5,13-14,16H,1H3
InChIKey
MCSWCIQAECMQGP-UHFFFAOYSA-N
Compound name
4-hydroxy-17-methyl-12,14,16-trioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

302.04266 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.04994 159.8
[M+Na]+ 325.03188 170.8
[M-H]- 301.03538 167.8
[M+NH4]+ 320.07648 175.6
[M+K]+ 341.00582 170.7
[M+H-H2O]+ 285.03992 155.2
[M+HCOO]- 347.04086 173.9
[M+CH3COO]- 361.05651 172.8
[M+Na-2H]- 323.01733 165.0
[M]+ 302.04211 164.2
[M]- 302.04321 164.2
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.