CID 3062891

Cephabacin m4

Structural Information

Molecular Formula
C41H69N11O15S
SMILES
CC(C)[C@@H](C(=O)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)N)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
InChI
InChI=1S/C41H69N11O15S/c1-19(2)30(36(60)50-34(58)24(11-8-14-43)48-35(59)31(20(3)4)49-33(57)22(44)10-7-13-42)47-25(15-27(46)54)26(53)16-29(56)67-17-21-18-68-40-41(66-5,39(65)52(40)32(21)38(63)64)51-28(55)12-6-9-23(45)37(61)62/h19-20,22-26,30-31,40,47,53H,6-18,42-45H2,1-5H3,(H2,46,54)(H,48,59)(H,49,57)(H,51,55)(H,61,62)(H,63,64)(H,50,58,60)/t22-,23?,24-,25?,26?,30-,31-,40?,41?/m0/s1
InChIKey
JBODJWJBIOEWBA-KPZHMRGNSA-N
Compound name
3-[[6-amino-4-[[(2S)-1-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-3-methyl-1-oxobutan-2-yl]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

4
Patents

987.46954 Da
Monoisotopic Mass

-9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 988.47682 302.2
[M+Na]+ 1010.4588 294.6
[M-H]- 986.46226 306.2
[M+NH4]+ 1005.5034 302.0
[M+K]+ 1026.4327 293.0
[M+H-H2O]+ 970.46680 280.2
[M+HCOO]- 1032.4677 301.5
[M+CH3COO]- 1046.4834 303.1
[M+Na-2H]- 1008.4442 342.4
[M]+ 987.46899 329.3
[M]- 987.47009 329.3
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