PubChemLite - Bmy-41219 (C26H21N3O7)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=C4C(=C5C6=CC=CC=C6N(C5=C3N2)[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)NC4=O

InChI

InChI=1S/C26H21N3O7/c30-9-14-21(31)22(32)23(33)26(36-14)29-13-8-4-2-6-11(13)16-18-17(24(34)28-25(18)35)15-10-5-1-3-7-12(10)27-19(15)20(16)29/h1-8,14,21-23,26-27,30-33H,9H2,(H,28,34,35)/t14-,21-,22+,23-,26-/m1/s1

InChIKey

FAKJOUAYZNXZGV-QCUUGYDUSA-N

Compound name

3-[(2R,3R,4S,5S,6R)-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]+	488.14522	207.9
[M+Na]+	510.12716	218.3
[M-H]-	486.13066	212.4
[M+NH4]+	505.17176	216.8
[M+K]+	526.10110	212.3
[M+H-H2O]+	470.13520	202.9
[M+HCOO]-	532.13614	214.4
[M+CH3COO]-	546.15179	215.1
[M+Na-2H]-	508.11261	204.9
[M]+	487.13739	211.3
[M]-	487.13849	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.14522

207.9

[M+Na]+

510.12716

218.3

[M-H]-

486.13066

212.4

[M+NH4]+

505.17176

216.8

[M+K]+

526.10110

212.3

[M+H-H2O]+

470.13520

202.9

[M+HCOO]-

532.13614

214.4

[M+CH3COO]-

546.15179

215.1

[M+Na-2H]-

508.11261

204.9

[M]+

487.13739

211.3

[M]-

487.13849

211.3

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

Bmy-41219

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe