(1r,2s,3r,9r,19r)-4-(dimethylamino)-2,8,9,12,14-pentahydroxy-19-methyl-6,10-dioxo-5-oxatetracyclo[9.8.0.03,9.013,18]nonadeca-7,11,13(18),14,16-pentaene-7-carboxamide (C22H24N2O9)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H]2[C@@H]([C@H]3C(OC(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O

InChI

InChI=1S/C22H24N2O9/c1-7-8-5-4-6-9(25)11(8)15(26)12-10(7)16(27)14-20(24(2)3)33-21(31)13(19(23)30)18(29)22(14,32)17(12)28/h4-7,10,14,16,20,25-27,29,32H,1-3H3,(H2,23,30)/t7-,10+,14-,16-,20?,22-/m0/s1

InChIKey

NGYVLIDBPOYGDK-LDNMGYMDSA-N

Compound name

(1R,2S,3R,9R,19R)-4-(dimethylamino)-2,8,9,12,14-pentahydroxy-19-methyl-6,10-dioxo-5-oxatetracyclo[9.8.0.03,9.013,18]nonadeca-7,11,13(18),14,16-pentaene-7-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]+	461.155476	204.7
[M+Na]+	483.137418	210.8
[M-H]-	459.140924	208.1
[M+NH4]+	478.182023	213.6
[M+K]+	499.111358	216.6
[M+H-H2O]+	443.145460	199.7
[M+HCOO]-	505.146401	212.0
[M+CH3COO]-	519.162051	241.0
[M+Na-2H]-	481.122866	204.0
[M]+	460.14765142	203.1
[M]-	460.14874858	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.155476

204.7

[M+Na]+

483.137418

210.8

[M-H]-

459.140924

208.1

[M+NH4]+

478.182023

213.6

[M+K]+

499.111358

216.6

[M+H-H2O]+

443.145460

199.7

[M+HCOO]-

505.146401

212.0

[M+CH3COO]-

519.162051

241.0

[M+Na-2H]-

481.122866

204.0

[M]+

460.14765142

203.1

[M]-

460.14874858

203.1

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

(1r,2s,3r,9r,19r)-4-(dimethylamino)-2,8,9,12,14-pentahydroxy-19-methyl-6,10-dioxo-5-oxatetracyclo[9.8.0.03,9.013,18]nonadeca-7,11,13(18),14,16-pentaene-7-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe