CID 197992

Apoarantoin

Structural Information

Molecular Formula
C20H18N2O6S2
SMILES
CC(=O)O[C@H]1C=COC=C2[C@@H]1N3C(=O)C45CC6=CC=C[C@@H]([C@H]6N4C(=O)C3(C2)SS5)O
InChI
InChI=1S/C20H18N2O6S2/c1-10(23)28-14-5-6-27-9-12-8-20-17(25)21-15-11(3-2-4-13(15)24)7-19(21,29-30-20)18(26)22(20)16(12)14/h2-6,9,13-16,24H,7-8H2,1H3/t13-,14-,15-,16-,19?,20?/m0/s1
InChIKey
UJHGIUXXTQBPOA-RBJZZQKESA-N
Compound name
[(4S,5S,15S,16S)-16-hydroxy-2,13-dioxo-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.01,14.03,12.04,10.015,20]tricosa-6,9,17,19-tetraen-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.06064 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.06792 192.5
[M+Na]+ 469.04986 198.2
[M-H]- 445.05336 193.4
[M+NH4]+ 464.09446 210.2
[M+K]+ 485.02380 197.1
[M+H-H2O]+ 429.05790 189.6
[M+HCOO]- 491.05884 187.9
[M+CH3COO]- 505.07449 198.8
[M+Na-2H]- 467.03531 198.0
[M]+ 446.06009 198.1
[M]- 446.06119 198.1
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.