PubChemLite - Chembl349158 (C26H30N4O7)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@@H]1CCC2=CC=C(C(=O)N12)NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C26H30N4O7/c1-2-36-23(32)15-9-18(8-14-22(27)31)28-24(33)21-13-11-19-10-12-20(25(34)30(19)21)29-26(35)37-16-17-6-4-3-5-7-17/h3-7,9-10,12,15,18,21H,2,8,11,13-14,16H2,1H3,(H2,27,31)(H,28,33)(H,29,35)/b15-9+/t18-,21-/m0/s1

InChIKey

ALSNZOFJLBBTSS-KYKOGCHKSA-N

Compound name

ethyl (E,4S)-7-amino-7-oxo-4-[[(3S)-5-oxo-6-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-indolizine-3-carbonyl]amino]hept-2-enoate

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]+	511.21874	218.9
[M+Na]+	533.20068	219.0
[M-H]-	509.20418	223.5
[M+NH4]+	528.24528	224.3
[M+K]+	549.17462	217.2
[M+H-H2O]+	493.20872	209.0
[M+HCOO]-	555.20966	236.7
[M+CH3COO]-	569.22531	248.9
[M+Na-2H]-	531.18613	215.0
[M]+	510.21091	221.0
[M]-	510.21201	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.21874

218.9

[M+Na]+

533.20068

219.0

[M-H]-

509.20418

223.5

[M+NH4]+

528.24528

224.3

[M+K]+

549.17462

217.2

[M+H-H2O]+

493.20872

209.0

[M+HCOO]-

555.20966

236.7

[M+CH3COO]-

569.22531

248.9

[M+Na-2H]-

531.18613

215.0

[M]+

510.21091

221.0

[M]-

510.21201

221.0

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

Chembl349158

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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