CID 3062893

Cephabacin m2

Structural Information

Molecular Formula
C34H55N9O15S
SMILES
CC(C)[C@@H](C(=O)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/C34H55N9O15S/c1-15(2)25(29(51)41-28(50)19(7-5-9-35)40-27(49)18(37)12-44)39-20(10-22(38)46)21(45)11-24(48)58-13-16-14-59-33-34(57-3,32(56)43(33)26(16)31(54)55)42-23(47)8-4-6-17(36)30(52)53/h15,17-21,25,33,39,44-45H,4-14,35-37H2,1-3H3,(H2,38,46)(H,40,49)(H,42,47)(H,52,53)(H,54,55)(H,41,50,51)/t17-,18+,19+,20?,21?,25+,33-,34+/m1/s1
InChIKey
NFOXRFBDGLYOLK-NEVPLHAESA-N
Compound name
(6R,7S)-3-[[6-amino-4-[[(2S)-1-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]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

861.3538 Da
Monoisotopic Mass

-10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.36108 276.2
[M+Na]+ 884.34302 270.7
[M-H]- 860.34652 278.6
[M+NH4]+ 879.38762 276.5
[M+K]+ 900.31696 268.3
[M+H-H2O]+ 844.35106 255.9
[M+HCOO]- 906.35200 276.8
[M+CH3COO]- 920.36765 279.2
[M+Na-2H]- 882.32847 312.6
[M]+ 861.35325 303.0
[M]- 861.35435 303.0
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