CID 6447693

Antibiotic sf 1902a4a

Structural Information

Molecular Formula
C33H59N5O9
SMILES
CCCC/C=C/CC(=O)C(C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@H](C)O)C(=O)NCCO
InChI
InChI=1S/C33H59N5O9/c1-9-11-12-13-14-15-26(42)22(6)33(47)38(8)25(18-20(3)4)30(44)36-27(21(5)10-2)32(46)35-24(19-40)29(43)37-28(23(7)41)31(45)34-16-17-39/h13-14,20-25,27-28,39-41H,9-12,15-19H2,1-8H3,(H,34,45)(H,35,46)(H,36,44)(H,37,43)/b14-13+/t21-,22?,23+,24+,25+,27+,28+/m1/s1
InChIKey
PKTVXHXGKXMJDY-TZJSNGEMSA-N
Compound name
(E)-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-3-hydroxy-1-[[(2S,3S)-3-hydroxy-1-(2-hydroxyethylamino)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2-dimethyl-3-oxodec-5-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

669.4313 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.43858 242.9
[M+Na]+ 692.42052 257.3
[M-H]- 668.42402 261.3
[M+NH4]+ 687.46512 259.9
[M+K]+ 708.39446 257.9
[M+H-H2O]+ 652.42856 244.6
[M+HCOO]- 714.42950 210.9
[M+CH3COO]- 728.44515 288.1
[M+Na-2H]- 690.40597 235.9
[M]+ 669.43075 233.5
[M]- 669.43185 233.5
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