PubChemLite - Tavilermide (C24H32N6O11)

Structural Information

Molecular Formula

SMILES

C1COC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]1C(=O)NCC(=O)O)CCCCN)CCC(=O)O

InChI

InChI=1S/C24H32N6O11/c25-9-2-1-3-15-23(37)29-17(22(36)26-12-20(33)34)8-10-41-18-6-4-13(30(39)40)11-14(18)21(35)27-16(24(38)28-15)5-7-19(31)32/h4,6,11,15-17H,1-3,5,7-10,12,25H2,(H,26,36)(H,27,35)(H,28,38)(H,29,37)(H,31,32)(H,33,34)/t15-,16-,17-/m0/s1

InChIKey

DVJXNXPFYJIACK-ULQDDVLXSA-N

Compound name

3-[(5S,8S,11S)-8-(4-aminobutyl)-5-(carboxymethylcarbamoyl)-16-nitro-7,10,13-trioxo-2-oxa-6,9,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]propanoic acid

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]+	581.22018	227.3
[M+Na]+	603.20212	230.3
[M+NH4]+	598.24672	229.6
[M+K]+	619.17606	228.7
[M-H]-	579.20562	222.6
[M+Na-2H]-	601.18757	244.3
[M]+	580.21235	227.6
[M]-	580.21345	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.22018

227.3

[M+Na]+

603.20212

230.3

[M+NH4]+

598.24672

229.6

[M+K]+

619.17606

228.7

[M-H]-

579.20562

222.6

[M+Na-2H]-

601.18757

244.3

[M]+

580.21235

227.6

[M]-

580.21345

227.6

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

Tavilermide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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