CID 3062892

Cephabacin m(sub 3)

Structural Information

Molecular Formula
C37H60N10O16S
SMILES
C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C(C)C)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)N
InChI
InChI=1S/C37H60N10O16S/c1-16(2)27(32(56)45-30(54)20(8-6-10-38)43-31(55)22(13-48)44-29(53)17(3)39)42-21(11-24(41)50)23(49)12-26(52)63-14-18-15-64-36-37(62-4,35(61)47(36)28(18)34(59)60)46-25(51)9-5-7-19(40)33(57)58/h16-17,19-23,27,36,42,48-49H,5-15,38-40H2,1-4H3,(H2,41,50)(H,43,55)(H,44,53)(H,46,51)(H,57,58)(H,59,60)(H,45,54,56)/t17-,19+,20-,21?,22-,23?,27-,36+,37-/m0/s1
InChIKey
GWPNGVILFARDOB-LUCUIEKOSA-N
Compound name
(6R,7S)-3-[[6-amino-4-[[(2S)-1-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]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

932.3909 Da
Monoisotopic Mass

-11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.39818 288.9
[M+Na]+ 955.38012 281.6
[M-H]- 931.38362 292.4
[M+NH4]+ 950.42472 288.7
[M+K]+ 971.35406 279.8
[M+H-H2O]+ 915.38816 267.5
[M+HCOO]- 977.38910 288.6
[M+CH3COO]- 991.40475 290.6
[M+Na-2H]- 953.36557 327.3
[M]+ 932.39035 314.5
[M]- 932.39145 314.5
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

patents stripe