CID 6400741

Psammaplin a

Structural Information

Molecular Formula
C22H24Br2N4O6S2
SMILES
C1=CC(=C(C=C1C/C(=N\O)/C(=O)NCCSSCCNC(=O)/C(=N/O)/CC2=CC(=C(C=C2)O)Br)Br)O
InChI
InChI=1S/C22H24Br2N4O6S2/c23-15-9-13(1-3-19(15)29)11-17(27-33)21(31)25-5-7-35-36-8-6-26-22(32)18(28-34)12-14-2-4-20(30)16(24)10-14/h1-4,9-10,29-30,33-34H,5-8,11-12H2,(H,25,31)(H,26,32)/b27-17+,28-18+
InChIKey
LMAFSGDNHVBIHU-XUIWWLCJSA-N
Compound name
(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

66
References

263
Patents

661.9504 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.95768 179.8
[M+Na]+ 684.93962 170.4
[M+NH4]+ 679.98422 178.2
[M+K]+ 700.91356 177.4
[M-H]- 660.94312 179.8
[M+Na-2H]- 682.92507 179.8
[M]+ 661.94985 177.4
[M]- 661.95095 177.4
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

patents stripe