CID 13669216

Antibiotic tan-547c

Structural Information

Molecular Formula
C32H51N11O13S
SMILES
CC(C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(CC(=O)OCC1=C(N2C(C(C2=O)(NC=O)NC(=O)CCCC(C(=O)O)N)SC1)C(=O)O)O)N
InChI
InChI=1S/C32H51N11O13S/c1-14(33)24(48)39-15(2)25(49)40-16(3)26(50)41-19(7-5-9-37-31(35)36)20(45)10-22(47)56-11-17-12-57-30-32(38-13-44,29(55)43(30)23(17)28(53)54)42-21(46)8-4-6-18(34)27(51)52/h13-16,18-20,30,45H,4-12,33-34H2,1-3H3,(H,38,44)(H,39,48)(H,40,49)(H,41,50)(H,42,46)(H,51,52)(H,53,54)(H4,35,36,37)
InChIKey
BGRDGTOTEZBYJX-UHFFFAOYSA-N
Compound name
7-[(5-amino-5-carboxypentanoyl)amino]-3-[[4-[2-[2-(2-aminopropanoylamino)propanoylamino]propanoylamino]-7-(diaminomethylideneamino)-3-hydroxyheptanoyl]oxymethyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

829.33887 Da
Monoisotopic Mass

-9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.34615 272.8
[M+Na]+ 852.32809 267.3
[M-H]- 828.33159 274.3
[M+NH4]+ 847.37269 273.1
[M+K]+ 868.30203 266.5
[M+H-H2O]+ 812.33613 252.7
[M+HCOO]- 874.33707 273.3
[M+CH3COO]- 888.35272 275.8
[M+Na-2H]- 850.31354 311.1
[M]+ 829.33832 301.5
[M]- 829.33942 301.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.