PubChemLite - Nsc692356 (C27H23N3O7)

Structural Information

Molecular Formula

SMILES

CN1C(=O)C2=C3C4=CC=CC=C4NC3=C5C(=C2C1=O)C6=CC=CC=C6N5C7C(C(C(C(O7)CO)O)O)O

InChI

InChI=1S/C27H23N3O7/c1-29-25(35)18-16-11-6-2-4-8-13(11)28-20(16)21-17(19(18)26(29)36)12-7-3-5-9-14(12)30(21)27-24(34)23(33)22(32)15(10-31)37-27/h2-9,15,22-24,27-28,31-34H,10H2,1H3

InChIKey

URLWTPJXRLXCMF-UHFFFAOYSA-N

Compound name

13-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

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]+	502.16088	215.0
[M+Na]+	524.14282	226.0
[M-H]-	500.14632	220.7
[M+NH4]+	519.18742	224.1
[M+K]+	540.11676	220.4
[M+H-H2O]+	484.15086	209.8
[M+HCOO]-	546.15180	222.3
[M+CH3COO]-	560.16745	222.4
[M+Na-2H]-	522.12827	210.8
[M]+	501.15305	220.4
[M]-	501.15415	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.16088

215.0

[M+Na]+

524.14282

226.0

[M-H]-

500.14632

220.7

[M+NH4]+

519.18742

224.1

[M+K]+

540.11676

220.4

[M+H-H2O]+

484.15086

209.8

[M+HCOO]-

546.15180

222.3

[M+CH3COO]-

560.16745

222.4

[M+Na-2H]-

522.12827

210.8

[M]+

501.15305

220.4

[M]-

501.15415

220.4

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

Nsc692356

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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