CID 128968

Chicamycin a

Structural Information

Molecular Formula
C14H18N2O5
SMILES
CO[C@@H]1[C@@H]2C[C@@H](CN2C(=O)C3=CC(=C(C=C3N1)O)OC)O
InChI
InChI=1S/C14H18N2O5/c1-20-12-4-8-9(5-11(12)18)15-13(21-2)10-3-7(17)6-16(10)14(8)19/h4-5,7,10,13,15,17-18H,3,6H2,1-2H3/t7-,10-,13+/m0/s1
InChIKey
FDZKMDGYTVIWIB-LCWDIZFYSA-N
Compound name
(6R,6aS,8S)-3,8-dihydroxy-2,6-dimethoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

369
Patents

294.12158 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.12886 165.0
[M+Na]+ 317.11080 172.4
[M-H]- 293.11430 166.0
[M+NH4]+ 312.15540 179.4
[M+K]+ 333.08474 172.7
[M+H-H2O]+ 277.11884 158.9
[M+HCOO]- 339.11978 177.6
[M+CH3COO]- 353.13543 198.7
[M+Na-2H]- 315.09625 165.8
[M]+ 294.12103 162.2
[M]- 294.12213 162.2
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