PubChemLite - Chembl337535 (C27H25N3O6)

Structural Information

Molecular Formula

SMILES

COC1C(OC(C(C1O)O)N2C3=CC=CC=C3C4=C5C(=C6C7=CC=CC=C7NC6=C42)CNC5=O)CO

InChI

InChI=1S/C27H25N3O6/c1-35-25-17(11-31)36-27(24(33)23(25)32)30-16-9-5-3-7-13(16)19-20-14(10-28-26(20)34)18-12-6-2-4-8-15(12)29-21(18)22(19)30/h2-9,17,23-25,27,29,31-33H,10-11H2,1H3,(H,28,34)

InChIKey

RCARSYAJRLTMFI-UHFFFAOYSA-N

Compound name

3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-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-nonaen-12-one

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]+	488.18163	209.2
[M+Na]+	510.16357	219.1
[M-H]-	486.16707	214.3
[M+NH4]+	505.20817	218.7
[M+K]+	526.13751	212.8
[M+H-H2O]+	470.17161	203.4
[M+HCOO]-	532.17255	216.6
[M+CH3COO]-	546.18820	216.5
[M+Na-2H]-	508.14902	206.1
[M]+	487.17380	213.1
[M]-	487.17490	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.18163

209.2

[M+Na]+

510.16357

219.1

[M-H]-

486.16707

214.3

[M+NH4]+

505.20817

218.7

[M+K]+

526.13751

212.8

[M+H-H2O]+

470.17161

203.4

[M+HCOO]-

532.17255

216.6

[M+CH3COO]-

546.18820

216.5

[M+Na-2H]-

508.14902

206.1

[M]+

487.17380

213.1

[M]-

487.17490

213.1

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

Chembl337535

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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