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 308.6
[M+Na]+ 1097.4908 317.4
[M+NH4]+ 1092.5354 318.9
[M+K]+ 1113.4648 306.7
[M-H]- 1073.4943 313.5
[M+Na-2H]- 1095.4763 338.2
[M]+ 1074.5011 318.1
[M]- 1074.5021 318.1
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