CID 158486

Quinocarcin

Structural Information

Molecular Formula
C18H22N2O4
SMILES
CN1[C@H]2C[C@H]([C@@H]1[C@@H]3CC4=C([C@H]5N3[C@@H]2OC5)C(=CC=C4)OC)C(=O)O
InChI
InChI=1S/C18H22N2O4/c1-19-12-7-10(18(21)22)16(19)11-6-9-4-3-5-14(23-2)15(9)13-8-24-17(12)20(11)13/h3-5,10-13,16-17H,6-8H2,1-2H3,(H,21,22)/t10-,11+,12+,13+,16-,17-/m1/s1
InChIKey
VOUMVHRRAVBACH-RXCQEBQVSA-N
Compound name
(1S,2R,3R,5S,6R,9R)-11-methoxy-18-methyl-7-oxa-17,18-diazapentacyclo[7.7.1.12,5.06,17.010,15]octadeca-10(15),11,13-triene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

30
References

68
Patents

330.15796 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.16524 175.8
[M+Na]+ 353.14718 182.4
[M-H]- 329.15068 176.9
[M+NH4]+ 348.19178 193.4
[M+K]+ 369.12112 179.1
[M+H-H2O]+ 313.15522 169.7
[M+HCOO]- 375.15616 183.3
[M+CH3COO]- 389.17181 184.8
[M+Na-2H]- 351.13263 175.2
[M]+ 330.15741 176.9
[M]- 330.15851 176.9
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.