PubChemLite - Nocardicin d (C23H23N3O9)

Structural Information

Molecular Formula

SMILES

C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)C(=O)C3=CC=C(C=C3)OCC[C@H](C(=O)O)N

InChI

InChI=1S/C23H23N3O9/c24-16(22(31)32)9-10-35-15-7-3-13(4-8-15)19(28)20(29)25-17-11-26(21(17)30)18(23(33)34)12-1-5-14(27)6-2-12/h1-8,16-18,27H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/t16-,17+,18-/m1/s1

InChIKey

QJZHIGKJGFPGRN-FGTMMUONSA-N

Compound name

(2R)-2-amino-4-[4-[2-[[(3S)-1-[(R)-carboxy-(4-hydroxyphenyl)methyl]-2-oxoazetidin-3-yl]amino]-2-oxoacetyl]phenoxy]butanoic 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]+	486.15071	217.6
[M+Na]+	508.13265	214.5
[M-H]-	484.13615	219.7
[M+NH4]+	503.17725	211.9
[M+K]+	524.10659	218.4
[M+H-H2O]+	468.14069	199.9
[M+HCOO]-	530.14163	227.9
[M+CH3COO]-	544.15728	241.5
[M+Na-2H]-	506.11810	209.2
[M]+	485.14288	224.0
[M]-	485.14398	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.15071

217.6

[M+Na]+

508.13265

214.5

[M-H]-

484.13615

219.7

[M+NH4]+

503.17725

211.9

[M+K]+

524.10659

218.4

[M+H-H2O]+

468.14069

199.9

[M+HCOO]-

530.14163

227.9

[M+CH3COO]-

544.15728

241.5

[M+Na-2H]-

506.11810

209.2

[M]+

485.14288

224.0

[M]-

485.14398

224.0

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

Nocardicin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe