PubChemLite - Chebi:167111 (C26H39N5O12S)

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(=O)NCC(=O)O)C

InChI

InChI=1S/C26H39N5O12S/c1-5-26(3)21(24(39)29-9-18(34)35)31-22(37)11(2)30-23(38)19(28-4)20(36)13-7-16(43-26)15(33)8-17(13)44(42)10-12(32)6-14(27)25(40)41/h7-8,11-12,14,19-21,28,32-33,36H,5-6,9-10,27H2,1-4H3,(H,29,39)(H,30,38)(H,31,37)(H,34,35)(H,40,41)

InChIKey

BISPUFPESHDUKH-UHFFFAOYSA-N

Compound name

2-amino-5-[[4-(carboxymethylcarbamoyl)-3-ethyl-11,15-dihydroxy-3,7-dimethyl-10-(methylamino)-6,9-dioxo-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]+	646.23885	246.0
[M+Na]+	668.22079	248.4
[M-H]-	644.22429	241.7
[M+NH4]+	663.26539	246.1
[M+K]+	684.19473	234.6
[M+H-H2O]+	628.22883	225.1
[M+HCOO]-	690.22977	247.5
[M+CH3COO]-	704.24542	251.1
[M+Na-2H]-	666.20624	267.3
[M]+	645.23102	264.9
[M]-	645.23212	264.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

646.23885

246.0

[M+Na]+

668.22079

248.4

[M-H]-

644.22429

241.7

[M+NH4]+

663.26539

246.1

[M+K]+

684.19473

234.6

[M+H-H2O]+

628.22883

225.1

[M+HCOO]-

690.22977

247.5

[M+CH3COO]-

704.24542

251.1

[M+Na-2H]-

666.20624

267.3

[M]+

645.23102

264.9

[M]-

645.23212

264.9

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

Chebi:167111

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe