CID 443688

Pancracine

Structural Information

Molecular Formula
C16H17NO4
SMILES
C1[C@@H]([C@H](C=C2[C@H]1N3C[C@H]2C4=CC5=C(C=C4C3)OCO5)O)O
InChI
InChI=1S/C16H17NO4/c18-13-2-10-11-6-17(12(10)4-14(13)19)5-8-1-15-16(3-9(8)11)21-7-20-15/h1-3,11-14,18-19H,4-7H2/t11-,12-,13-,14-/m0/s1
InChIKey
JKZMYBLUKAMPKM-XUXIUFHCSA-N
Compound name
(1S,13S,15S,16S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraene-15,16-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

10
Patents

287.11575 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.12303 159.1
[M+Na]+ 310.10497 167.3
[M-H]- 286.10847 162.3
[M+NH4]+ 305.14957 177.9
[M+K]+ 326.07891 164.3
[M+H-H2O]+ 270.11301 154.6
[M+HCOO]- 332.11395 168.9
[M+CH3COO]- 346.12960 170.0
[M+Na-2H]- 308.09042 162.5
[M]+ 287.11520 158.9
[M]- 287.11630 158.9
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.