CID 3062894

Cephabacin m(sub 5)

Structural Information

Molecular Formula
C44H74N12O17S
SMILES
CC(C)[C@@H](C(=O)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](CO)N)NC(CC(=O)N)C(CC(=O)OCC1=C(N2[C@@H]([C@@](C2=O)(NC(=O)CCC[C@H](C(=O)O)N)OC)SC1)C(=O)O)O
InChI
InChI=1S/C44H74N12O17S/c1-20(2)32(39(66)54-37(64)26(11-8-14-46)52-38(65)33(21(3)4)53-36(63)25(10-7-13-45)51-35(62)24(48)17-57)50-27(15-29(49)59)28(58)16-31(61)73-18-22-19-74-43-44(72-5,42(71)56(43)34(22)41(69)70)55-30(60)12-6-9-23(47)40(67)68/h20-21,23-28,32-33,43,50,57-58H,6-19,45-48H2,1-5H3,(H2,49,59)(H,51,62)(H,52,65)(H,53,63)(H,55,60)(H,67,68)(H,69,70)(H,54,64,66)/t23-,24+,25+,26+,27?,28?,32+,33+,43-,44+/m1/s1
InChIKey
NICQMWMVZVYVQB-FXCQEVDKSA-N
Compound name
(6R,7S)-3-[[6-amino-4-[[(2S)-1-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxohexanoyl]oxymethyl]-7-[[(5R)-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

1074.5016 Da
Monoisotopic Mass

-11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1075.5089 314.1
[M+Na]+ 1097.4908 304.1
[M-H]- 1073.4943 318.9
[M+NH4]+ 1092.5354 312.9
[M+K]+ 1113.4648 303.7
[M+H-H2O]+ 1057.4989 290.9
[M+HCOO]- 1119.4998 312.0
[M+CH3COO]- 1133.5155 313.2
[M+Na-2H]- 1095.4763 355.4
[M]+ 1074.5011 335.0
[M]- 1074.5021 335.0
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