PubChemLite - Streptonigrin carboxamidoethanol (C27H27N5O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(N=C1C(=O)NCCO)C2=NC3=C(C=C2)C(=O)C(=C(C3=O)N)OC)N)C4=C(C(=C(C=C4)OC)OC)O

InChI

InChI=1S/C27H27N5O8/c1-11-16(12-6-8-15(38-2)25(39-3)22(12)34)17(28)21(32-19(11)27(37)30-9-10-33)14-7-5-13-20(31-14)24(36)18(29)26(40-4)23(13)35/h5-8,33-34H,9-10,28-29H2,1-4H3,(H,30,37)

InChIKey

LUEPQQSLJCRYOG-UHFFFAOYSA-N

Compound name

5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-N-(2-hydroxyethyl)-3-methylpyridine-2-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	550.19328	235.4
[M+Na]+	572.17522	242.4
[M-H]-	548.17872	241.5
[M+NH4]+	567.21982	235.9
[M+K]+	588.14916	239.8
[M+H-H2O]+	532.18326	223.2
[M+HCOO]-	594.18420	250.6
[M+CH3COO]-	608.19985	263.7
[M+Na-2H]-	570.16067	231.7
[M]+	549.18545	240.1
[M]-	549.18655	240.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.19328

235.4

[M+Na]+

572.17522

242.4

[M-H]-

548.17872

241.5

[M+NH4]+

567.21982

235.9

[M+K]+

588.14916

239.8

[M+H-H2O]+

532.18326

223.2

[M+HCOO]-

594.18420

250.6

[M+CH3COO]-

608.19985

263.7

[M+Na-2H]-

570.16067

231.7

[M]+

549.18545

240.1

[M]-

549.18655

240.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Streptonigrin carboxamidoethanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe