CID 3062246

Antibiotic sf 1902a4b

Structural Information

Molecular Formula
C33H59N5O9
SMILES
CCCCCCCCC(C(C)C(=O)N(C)[C@@H](CC(=C)C)CN[C@@H](C(=C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@H](C)O)C(=O)NCC(=O)O)O
InChI
InChI=1S/C33H59N5O9/c1-9-10-11-12-13-14-15-26(41)22(6)33(47)38(8)24(16-20(2)3)17-34-28(21(4)5)32(46)36-25(19-39)30(44)37-29(23(7)40)31(45)35-18-27(42)43/h22-26,28-29,34,39-41H,2,4,9-19H2,1,3,5-8H3,(H,35,45)(H,36,46)(H,37,44)(H,42,43)/t22?,23-,24-,25-,26?,28-,29-/m0/s1
InChIKey
UEVBKBOGVXHVOU-ZCJPEBHXSA-N
Compound name
2-[[(2S,3S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylundecanoyl)-methylamino]-4-methylpent-4-enyl]amino]-3-methylbut-3-enoyl]amino]propanoyl]amino]butanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

669.4313 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.43858 239.2
[M+Na]+ 692.42052 252.5
[M-H]- 668.42402 256.8
[M+NH4]+ 687.46512 253.9
[M+K]+ 708.39446 253.4
[M+H-H2O]+ 652.42856 239.7
[M+HCOO]- 714.42950 205.5
[M+CH3COO]- 728.44515 287.7
[M+Na-2H]- 690.40597 231.7
[M]+ 669.43075 228.8
[M]- 669.43185 228.8
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