PubChemLite - Bdbm1931 (C27H32N2O7)

Structural Information

Molecular Formula

SMILES

CCC(C1=CC(=CC=C1)NC(=O)CCNC(=O)OC(C)(C)C)C2=C(C3=C(C=C(C=C3)OC)OC2=O)O

InChI

InChI=1S/C27H32N2O7/c1-6-19(23-24(31)20-11-10-18(34-5)15-21(20)35-25(23)32)16-8-7-9-17(14-16)29-22(30)12-13-28-26(33)36-27(2,3)4/h7-11,14-15,19,31H,6,12-13H2,1-5H3,(H,28,33)(H,29,30)

InChIKey

MGTVQECALGJYFR-UHFFFAOYSA-N

Compound name

tert-butyl N-[3-[3-[1-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)propyl]anilino]-3-oxopropyl]carbamate

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]+	497.22823	221.7
[M+Na]+	519.21017	225.3
[M-H]-	495.21367	228.2
[M+NH4]+	514.25477	226.8
[M+K]+	535.18411	224.8
[M+H-H2O]+	479.21821	211.9
[M+HCOO]-	541.21915	237.8
[M+CH3COO]-	555.23480	246.5
[M+Na-2H]-	517.19562	222.2
[M]+	496.22040	228.4
[M]-	496.22150	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.22823

221.7

[M+Na]+

519.21017

225.3

[M-H]-

495.21367

228.2

[M+NH4]+

514.25477

226.8

[M+K]+

535.18411

224.8

[M+H-H2O]+

479.21821

211.9

[M+HCOO]-

541.21915

237.8

[M+CH3COO]-

555.23480

246.5

[M+Na-2H]-

517.19562

222.2

[M]+

496.22040

228.4

[M]-

496.22150

228.4

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

Bdbm1931

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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