PubChemLite - Chembl422198 (C25H29N5O7)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2CCC3=CC=C(C(=O)N23)NC(=O)C4=NOC(=C4)C

InChI

InChI=1S/C25H29N5O7/c1-3-36-21(31)9-4-16(13-15-10-11-26-22(15)32)27-24(34)20-8-6-17-5-7-18(25(35)30(17)20)28-23(33)19-12-14(2)37-29-19/h4-5,7,9,12,15-16,20H,3,6,8,10-11,13H2,1-2H3,(H,26,32)(H,27,34)(H,28,33)/b9-4+/t15-,16+,20-/m0/s1

InChIKey

LXGXZIIHMAJEPO-MTPUFMCKSA-N

Compound name

ethyl (E,4S)-4-[[(3S)-6-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-5-oxo-2,3-dihydro-1H-indolizine-3-carbonyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-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]+	512.21398	217.9
[M+Na]+	534.19592	219.2
[M-H]-	510.19942	224.8
[M+NH4]+	529.24052	222.9
[M+K]+	550.16986	217.7
[M+H-H2O]+	494.20396	210.0
[M+HCOO]-	556.20490	231.6
[M+CH3COO]-	570.22055	243.9
[M+Na-2H]-	532.18137	210.2
[M]+	511.20615	219.2
[M]-	511.20725	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.21398

217.9

[M+Na]+

534.19592

219.2

[M-H]-

510.19942

224.8

[M+NH4]+

529.24052

222.9

[M+K]+

550.16986

217.7

[M+H-H2O]+

494.20396

210.0

[M+HCOO]-

556.20490

231.6

[M+CH3COO]-

570.22055

243.9

[M+Na-2H]-

532.18137

210.2

[M]+

511.20615

219.2

[M]-

511.20725

219.2

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

Chembl422198

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe