PubChemLite - 2-amino-5-[[4-(carboxymethylcarbamoyl)-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-propan-2-yl-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-13-yl]sulfinyl]-4-hydroxypentanoic acid (C28H43N5O12S)

Structural Information

Molecular Formula

SMILES

CCC1(C(NC(=O)C(NC(=O)C(C(C2=CC(=C(C=C2S(=O)CC(CC(C(=O)O)N)O)O)O1)O)NC)C(C)C)C(=O)NCC(=O)O)C

InChI

InChI=1S/C28H43N5O12S/c1-6-28(4)23(26(41)31-10-19(36)37)33-24(39)20(12(2)3)32-25(40)21(30-5)22(38)14-8-17(45-28)16(35)9-18(14)46(44)11-13(34)7-15(29)27(42)43/h8-9,12-13,15,20-23,30,34-35,38H,6-7,10-11,29H2,1-5H3,(H,31,41)(H,32,40)(H,33,39)(H,36,37)(H,42,43)

InChIKey

QRLBQXQEGMBXFM-UHFFFAOYSA-N

Compound name

2-amino-5-[[4-(carboxymethylcarbamoyl)-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-propan-2-yl-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-13-yl]sulfinyl]-4-hydroxypentanoic 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]+	674.27018	241.7
[M+Na]+	696.25212	245.7
[M+NH4]+	691.29672	244.9
[M+K]+	712.22606	243.4
[M-H]-	672.25562	237.9
[M+Na-2H]-	694.23757	262.2
[M]+	673.26235	243.0
[M]-	673.26345	243.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

674.27018

241.7

[M+Na]+

696.25212

245.7

[M+NH4]+

691.29672

244.9

[M+K]+

712.22606

243.4

[M-H]-

672.25562

237.9

[M+Na-2H]-

694.23757

262.2

[M]+

673.26235

243.0

[M]-

673.26345

243.0

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

2-amino-5-[[4-(carboxymethylcarbamoyl)-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-propan-2-yl-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-13-yl]sulfinyl]-4-hydroxypentanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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