CID 10796210

Nostofungicidine

Structural Information

Molecular Formula
C48H76N10O18
SMILES
CCCCCCCCCCCCC(CCC1CC(=O)NCC(=O)NC(C(=O)N2CC(CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C(=O)N)O)C(C(=O)N)O)C(C3=CC=C(C=C3)O)O)CO)O)CO)O
InChI
InChI=1S/C48H76N10O18/c1-2-3-4-5-6-7-8-9-10-11-12-27(61)18-15-26-19-33(64)51-21-34(65)53-31(24-60)48(76)58-22-29(63)20-32(58)44(72)54-30(23-59)43(71)55-35(38(66)25-13-16-28(62)17-14-25)46(74)57-37(40(68)42(50)70)47(75)56-36(45(73)52-26)39(67)41(49)69/h13-14,16-17,26-27,29-32,35-40,59-63,66-68H,2-12,15,18-24H2,1H3,(H2,49,69)(H2,50,70)(H,51,64)(H,52,73)(H,53,65)(H,54,72)(H,55,71)(H,56,75)(H,57,74)
InChIKey
IDDRLYONDGIWOT-UHFFFAOYSA-N
Compound name
2-[16-(2-amino-1-hydroxy-2-oxoethyl)-27-hydroxy-19-[hydroxy-(4-hydroxyphenyl)methyl]-3,22-bis(hydroxymethyl)-10-(3-hydroxypentadecyl)-2,5,8,12,15,18,21,24-octaoxo-1,4,7,11,14,17,20,23-octazabicyclo[23.3.0]octacosan-13-yl]-2-hydroxyacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

1080.5339 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1081.5412 296.3
[M+Na]+ 1103.5231 292.9
[M-H]- 1079.5266 284.6
[M+NH4]+ 1098.5677 290.3
[M+K]+ 1119.4971 278.0
[M+H-H2O]+ 1063.5312 263.8
[M+HCOO]- 1125.5321 290.4
[M+CH3COO]- 1139.5478 292.7
[M+Na-2H]- 1101.5086 299.2
[M]+ 1080.5334 292.7
[M]- 1080.5344 292.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe