PubChemLite - Sam mm1 (C21H18N2O7)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=C3C4=C(C=CN3)C=CN=C24)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

InChI

InChI=1S/C21H18N2O7/c24-15-16(25)19(20(27)28)30-21(17(15)26)29-18-11-4-2-1-3-10(11)13-12-9(5-7-22-13)6-8-23-14(12)18/h1-8,15-17,19,21,23-26H,(H,27,28)/t15-,16-,17+,19-,21+/m0/s1

InChIKey

YVWDYMGJPJKZLU-BHWDSYMASA-N

Compound name

(2S,3S,4S,5R,6S)-6-(10,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,8,11,13(17),14-octaen-8-yloxy)-3,4,5-trihydroxyoxane-2-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]+	411.11868	192.6
[M+Na]+	433.10062	199.2
[M-H]-	409.10412	193.1
[M+NH4]+	428.14522	198.4
[M+K]+	449.07456	195.4
[M+H-H2O]+	393.10866	182.7
[M+HCOO]-	455.10960	198.0
[M+CH3COO]-	469.12525	199.0
[M+Na-2H]-	431.08607	196.7
[M]+	410.11085	192.3
[M]-	410.11195	192.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.11868

192.6

[M+Na]+

433.10062

199.2

[M-H]-

409.10412

193.1

[M+NH4]+

428.14522

198.4

[M+K]+

449.07456

195.4

[M+H-H2O]+

393.10866

182.7

[M+HCOO]-

455.10960

198.0

[M+CH3COO]-

469.12525

199.0

[M+Na-2H]-

431.08607

196.7

[M]+

410.11085

192.3

[M]-

410.11195

192.3

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

Sam mm1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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