PubChemLite - Chembl16359 (C29H38N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)NCCC(=O)NC1=CC=CC(=C1)C(C2CC2)C3=C(C4=C(CCCCCC4)OC3=O)O

InChI

InChI=1S/C29H38N2O6/c1-29(2,3)37-28(35)30-16-15-23(32)31-20-10-8-9-19(17-20)24(18-13-14-18)25-26(33)21-11-6-4-5-7-12-22(21)36-27(25)34/h8-10,17-18,24,33H,4-7,11-16H2,1-3H3,(H,30,35)(H,31,32)

InChIKey

JGEWEYMENDBLHO-UHFFFAOYSA-N

Compound name

tert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]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]+	511.28026	178.1
[M+Na]+	533.26220	180.8
[M-H]-	509.26570	182.1
[M+NH4]+	528.30680	178.6
[M+K]+	549.23614	180.6
[M+H-H2O]+	493.27024	173.7
[M+HCOO]-	555.27118	184.0
[M+CH3COO]-	569.28683	250.1
[M+Na-2H]-	531.24765	176.4
[M]+	510.27243	179.5
[M]-	510.27353	179.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.28026

178.1

[M+Na]+

533.26220

180.8

[M-H]-

509.26570

182.1

[M+NH4]+

528.30680

178.6

[M+K]+

549.23614

180.6

[M+H-H2O]+

493.27024

173.7

[M+HCOO]-

555.27118

184.0

[M+CH3COO]-

569.28683

250.1

[M+Na-2H]-

531.24765

176.4

[M]+

510.27243

179.5

[M]-

510.27353

179.5

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

Chembl16359

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe