CID 135759449

Anachelin-2

Structural Information

Molecular Formula
C35H49N6O13
SMILES
C[C@H]([C@@H](C(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)NC1CC2=CC(=C(C=C2[N+](C1)(C)C)O)O)NC(=O)CC(CC3C(N=C(O3)C4=CC=CC=C4O)CO)O)O
InChI
InChI=1S/C35H48N6O13/c1-17(45)31(40-30(50)11-20(46)10-29-22(14-42)39-35(54-29)21-6-4-5-7-26(21)47)34(53)38-24(16-44)33(52)37-23(15-43)32(51)36-19-8-18-9-27(48)28(49)12-25(18)41(2,3)13-19/h4-7,9,12,17,19-20,22-24,29,31,42-46H,8,10-11,13-16H2,1-3H3,(H6-,36,37,38,39,40,47,48,49,50,51,52,53)/p+1/t17-,19?,20?,22?,23+,24-,29?,31+/m1/s1
InChIKey
BXTHEZGZPKLTGV-YCBLZRCGSA-O
Compound name
(2S,3R)-N-[(2R)-1-[[(2S)-1-[(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]-3-hydroxy-2-[[3-hydroxy-4-[4-(hydroxymethyl)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-5-yl]butanoyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

761.33575 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.34303 258.8
[M+Na]+ 784.32497 261.2
[M-H]- 760.32847 258.5
[M+NH4]+ 779.36957 261.7
[M+K]+ 800.29891 258.0
[M+H-H2O]+ 744.33301 241.2
[M+HCOO]- 806.33395 262.6
[M+CH3COO]- 820.34960 265.7
[M+Na-2H]- 782.31042 286.1
[M]+ 761.33520 296.8
[M]- 761.33630 296.8
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