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

12
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

literature stripe

Patent stripe

patents stripe