CID 456857

Antibiotic s 31794f1

Structural Information

Molecular Formula
C49H78N8O17
SMILES
CCCCCCCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(C(CN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CC(=O)N)O)C)O)O)O
InChI
InChI=1S/C49H78N8O17/c1-4-5-6-7-8-9-10-11-12-13-14-15-35(64)51-30-21-33(62)45(70)55-47(72)39-40(65)25(2)23-57(39)49(74)37(32(61)22-34(50)63)53-46(71)38(42(67)41(66)27-16-18-28(59)19-17-27)54-44(69)31-20-29(60)24-56(31)48(73)36(26(3)58)52-43(30)68/h16-19,25-26,29-33,36-42,45,58-62,65-67,70H,4-15,20-24H2,1-3H3,(H2,50,63)(H,51,64)(H,52,68)(H,53,71)(H,54,69)(H,55,72)
InChIKey
QZRPBFSNQQUAAB-UHFFFAOYSA-N
Compound name
N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]tetradecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1050.5485 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1051.5558 306.3
[M+Na]+ 1073.5377 305.2
[M-H]- 1049.5412 298.2
[M+NH4]+ 1068.5823 302.6
[M+K]+ 1089.5117 294.4
[M+H-H2O]+ 1033.5458 276.6
[M+HCOO]- 1095.5467 302.4
[M+CH3COO]- 1109.5624 304.5
[M+Na-2H]- 1071.5232 311.0
[M]+ 1050.5480 308.0
[M]- 1050.5490 308.0
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.