CID 11018063

Lyngbyapeptin c

Structural Information

Molecular Formula
C39H53N5O7S
SMILES
CC/C(=C\C(=O)N(C)[C@@H](CC1=CC=C(C=C1)OC)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC2=CC=C(C=C2)OC)C(=O)N[C@@H](C)C3=NC=CS3)/OC
InChI
InChI=1S/C39H53N5O7S/c1-11-29(49-8)24-34(45)42(5)33(23-28-14-18-31(51-10)19-15-28)38(47)44(7)35(25(2)3)39(48)43(6)32(22-27-12-16-30(50-9)17-13-27)36(46)41-26(4)37-40-20-21-52-37/h12-21,24-26,32-33,35H,11,22-23H2,1-10H3,(H,41,46)/b29-24+/t26-,32-,33-,35-/m0/s1
InChIKey
BFEYGASJARPMCI-FRVJNIFGSA-N
Compound name
(E)-3-methoxy-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-[[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxopropan-2-yl]-N-methylpent-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

735.3666 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.37388 278.5
[M+Na]+ 758.35582 270.3
[M-H]- 734.35932 287.6
[M+NH4]+ 753.40042 288.3
[M+K]+ 774.32976 274.7
[M+H-H2O]+ 718.36386 267.6
[M+HCOO]- 780.36480 287.8
[M+CH3COO]- 794.38045 301.1
[M+Na-2H]- 756.34127 266.0
[M]+ 735.36605 288.8
[M]- 735.36715 288.8
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

No patent data available for this compound.