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

1
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

patents stripe