CID 3062890

Cephabacin m6

Structural Information

Molecular Formula
C47H79N13O18S
SMILES
CC(C)C(C(=O)NC(CCCN)C(=O)NC(C(C)C)C(=O)NC(CC(=O)N)C(CC(=O)OCC1=C(N2C(C(C2=O)(NC(=O)CCCC(C(=O)O)N)OC)SC1)C(=O)O)O)NC(=O)C(CCCN)NC(=O)C(CO)NC(=O)C(C)N
InChI
InChI=1S/C47H79N13O18S/c1-21(2)34(57-38(67)26(11-8-14-48)53-40(69)29(18-61)56-37(66)23(5)50)41(70)54-27(12-9-15-49)39(68)58-35(22(3)4)42(71)55-28(16-31(52)63)30(62)17-33(65)78-19-24-20-79-46-47(77-6,45(76)60(46)36(24)44(74)75)59-32(64)13-7-10-25(51)43(72)73/h21-23,25-30,34-35,46,61-62H,7-20,48-51H2,1-6H3,(H2,52,63)(H,53,69)(H,54,70)(H,55,71)(H,56,66)(H,57,67)(H,58,68)(H,59,64)(H,72,73)(H,74,75)
InChIKey
FGXDXPRKJSRQLP-UHFFFAOYSA-N
Compound name
3-[[6-amino-4-[[2-[[5-amino-2-[[2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-oxohexanoyl]oxymethyl]-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-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

2
Patents

1145.5387 Da
Monoisotopic Mass

-11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1146.5460 319.5
[M+Na]+ 1168.5279 329.1
[M+NH4]+ 1163.5725 330.9
[M+K]+ 1184.5019 317.8
[M-H]- 1144.5314 325.7
[M+Na-2H]- 1166.5134 350.2
[M]+ 1145.5382 330.2
[M]- 1145.5392 330.2
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

patents stripe