PubChemLite - Unii-d3g8n2863a (C30H19NO9)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C(=C([C@@H]2C#C/C=C\C#C[C@@H]3[C@@]14[C@@]2(O4)C5=CC(=C6C(=C5N3)C(=O)C7=C(C=CC(=C7C6=O)O)O)O)OC)C(=O)O

InChI

InChI=1S/C30H19NO9/c1-12-19(28(37)38)27(39-2)13-7-5-3-4-6-8-18-29(12)30(13,40-29)14-11-17(34)22-23(24(14)31-18)26(36)21-16(33)10-9-15(32)20(21)25(22)35/h3-4,9-13,18,31-34H,1-2H3,(H,37,38)/b4-3-/t12-,13+,18-,29-,30+/m1/s1

InChIKey

AFMYMMXSQGUCBK-BNONGLCOSA-N

Compound name

(2S,4R,5R,8S,11Z,15R)-21,24,28-trihydroxy-7-methoxy-5-methyl-19,26-dioxo-3-oxa-16-azaheptacyclo[15.12.0.02,4.02,8.04,15.018,27.020,25]nonacosa-1(29),6,11,17,20,22,24,27-octaen-9,13-diyne-6-carboxylic acid

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]+	538.11324	222.7
[M+Na]+	560.09518	230.6
[M-H]-	536.09868	222.2
[M+NH4]+	555.13978	223.8
[M+K]+	576.06912	228.6
[M+H-H2O]+	520.10322	217.6
[M+HCOO]-	582.10416	219.9
[M+CH3COO]-	596.11981	225.9
[M+Na-2H]-	558.08063	223.8
[M]+	537.10541	225.3
[M]-	537.10651	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.11324

222.7

[M+Na]+

560.09518

230.6

[M-H]-

536.09868

222.2

[M+NH4]+

555.13978

223.8

[M+K]+

576.06912

228.6

[M+H-H2O]+

520.10322

217.6

[M+HCOO]-

582.10416

219.9

[M+CH3COO]-

596.11981

225.9

[M+Na-2H]-

558.08063

223.8

[M]+

537.10541

225.3

[M]-

537.10651

225.3

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

Unii-d3g8n2863a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe