CID 6602270

Antibiotic tan-592b

Structural Information

Molecular Formula
C29H46N10O14S
SMILES
C1C(=C(N2[C@H](S1)[C@@](C2=O)(NC=O)NC(=O)CCCC(C(=O)O)N)C(=O)O)COC(=O)CC([C@H](CCCN=C(N)N)N[C@H]([C@H](C(=O)[C@H](CO)N)O)C(=O)N)O
InChI
InChI=1S/C29H46N10O14S/c30-13(24(48)49)3-1-5-17(43)38-29(36-11-41)26(52)39-20(25(50)51)12(10-54-27(29)39)9-53-18(44)7-16(42)15(4-2-6-35-28(33)34)37-19(23(32)47)22(46)21(45)14(31)8-40/h11,13-16,19,22,27,37,40,42,46H,1-10,30-31H2,(H2,32,47)(H,36,41)(H,38,43)(H,48,49)(H,50,51)(H4,33,34,35)/t13?,14-,15-,16?,19+,22+,27+,29-/m0/s1
InChIKey
SUUQUKJZLYFODL-NPKHWWIISA-N
Compound name
(6R,7S)-7-[(5-amino-5-carboxypentanoyl)amino]-3-[[(4S)-4-[[(2R,3R,5S)-1,5-diamino-3,6-dihydroxy-1,4-dioxohexan-2-yl]amino]-7-(diaminomethylideneamino)-3-hydroxyheptanoyl]oxymethyl]-7-formamido-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

3
Patents

790.29156 Da
Monoisotopic Mass

-11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.29884 262.5
[M+Na]+ 813.28078 257.2
[M-H]- 789.28428 263.1
[M+NH4]+ 808.32538 262.6
[M+K]+ 829.25472 257.4
[M+H-H2O]+ 773.28882 242.9
[M+HCOO]- 835.28976 263.1
[M+CH3COO]- 849.30541 265.8
[M+Na-2H]- 811.26623 298.7
[M]+ 790.29101 287.7
[M]- 790.29211 287.7
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

No patent data available for this compound.