CID 24205476

Anachelin h

Structural Information

Molecular Formula
C35H51N6O14
SMILES
CC([C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H]1CC2=CC(=C(C=C2[N+](C1)(C)C)O)O)NC(=O)C[C@H](C[C@H]([C@@H](CO)NC(=O)C3=CC=CC=C3O)O)O)O
InChI
InChI=1S/C35H50N6O14/c1-17(45)31(40-30(51)11-20(46)10-27(48)22(14-42)37-32(52)21-6-4-5-7-26(21)47)35(55)39-24(16-44)34(54)38-23(15-43)33(53)36-19-8-18-9-28(49)29(50)12-25(18)41(2,3)13-19/h4-7,9,12,17,19-20,22-24,27,31,42-46,48H,8,10-11,13-16H2,1-3H3,(H7-,36,37,38,39,40,47,49,50,51,52,53,54,55)/p+1/t17?,19-,20-,22+,23-,24-,27+,31+/m0/s1
InChIKey
RTZSUJWUBYBFSE-OMSCKNLYSA-O
Compound name
N-[(2R,3R,5S)-7-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(3S)-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-quinolin-1-ium-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,3,5-trihydroxy-7-oxoheptan-2-yl]-2-hydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

779.3463 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.35358 254.7
[M+Na]+ 802.33552 254.9
[M-H]- 778.33902 256.3
[M+NH4]+ 797.38012 257.3
[M+K]+ 818.30946 249.7
[M+H-H2O]+ 762.34356 234.8
[M+HCOO]- 824.34450 258.3
[M+CH3COO]- 838.36015 261.5
[M+Na-2H]- 800.32097 290.2
[M]+ 779.34575 294.0
[M]- 779.34685 294.0
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

No patent data available for this compound.