PubChemLite - Da-aai (C27H22N6O7)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC2=C1C(=NC3=C4C(=NC=N3)N(C=N4)C5CC(C(O5)CO)O)C6=C7C2=C8C(=CC7=C(N6)O)OCO8

InChI

InChI=1S/C27H22N6O7/c1-37-14-4-2-3-11-18(14)21(22-19-12(27(36)32-22)5-15-24(20(11)19)39-10-38-15)31-25-23-26(29-8-28-25)33(9-30-23)17-6-13(35)16(7-34)40-17/h2-5,8-9,13,16-17,32,34-36H,6-7,10H2,1H3

InChIKey

UJUDOVXXLPFCGM-UHFFFAOYSA-N

Compound name

12-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]imino-14-methoxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1,6,8,11(19),13(18),14,16-heptaen-9-ol

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]+	543.16225	208.1
[M+Na]+	565.14419	217.4
[M-H]-	541.14769	218.0
[M+NH4]+	560.18879	212.8
[M+K]+	581.11813	215.8
[M+H-H2O]+	525.15223	203.2
[M+HCOO]-	587.15317	216.2
[M+CH3COO]-	601.16882	215.7
[M+Na-2H]-	563.12964	204.0
[M]+	542.15442	217.0
[M]-	542.15552	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.16225

208.1

[M+Na]+

565.14419

217.4

[M-H]-

541.14769

218.0

[M+NH4]+

560.18879

212.8

[M+K]+

581.11813

215.8

[M+H-H2O]+

525.15223

203.2

[M+HCOO]-

587.15317

216.2

[M+CH3COO]-

601.16882

215.7

[M+Na-2H]-

563.12964

204.0

[M]+

542.15442

217.0

[M]-

542.15552

217.0

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

Da-aai

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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