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

patents stripe