CID 146067

Chicamycin b

Structural Information

Molecular Formula
C13H14N2O4
SMILES
COC1=C(C=C2C(=C1)C(=O)N3C[C@H](C[C@H]3C=N2)O)O
InChI
InChI=1S/C13H14N2O4/c1-19-12-3-9-10(4-11(12)17)14-5-7-2-8(16)6-15(7)13(9)18/h3-5,7-8,16-17H,2,6H2,1H3/t7-,8-/m0/s1
InChIKey
JEWCIEJYMIAHBW-YUMQZZPRSA-N
Compound name
(6aS,8S)-3,8-dihydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

262.09537 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.10265 156.0
[M+Na]+ 285.08459 164.7
[M-H]- 261.08809 158.5
[M+NH4]+ 280.12919 172.2
[M+K]+ 301.05853 164.8
[M+H-H2O]+ 245.09263 149.8
[M+HCOO]- 307.09357 171.7
[M+CH3COO]- 321.10922 167.2
[M+Na-2H]- 283.07004 159.1
[M]+ 262.09482 154.2
[M]- 262.09592 154.2
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