CID 11146976

Lyngbyapeptin b

Structural Information

Molecular Formula
C38H51N5O7S
SMILES
C[C@@H](C1=NC=CS1)NC(=O)[C@H](CC2=CC=C(C=C2)OC)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC3=CC=C(C=C3)OC)N(C)C(=O)/C=C(\C)/OC
InChI
InChI=1S/C38H51N5O7S/c1-24(2)34(43(7)37(46)32(41(5)33(44)21-25(3)48-8)23-28-13-17-30(50-10)18-14-28)38(47)42(6)31(22-27-11-15-29(49-9)16-12-27)35(45)40-26(4)36-39-19-20-51-36/h11-21,24,26,31-32,34H,22-23H2,1-10H3,(H,40,45)/b25-21+/t26-,31-,32-,34-/m0/s1
InChIKey
FSPMQCXNAYXLFE-CYOLQUESSA-N
Compound name
(2S)-2-[[(2S)-2-[[(E)-3-methoxybut-2-enoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-N-[(2S)-3-(4-methoxyphenyl)-1-oxo-1-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]propan-2-yl]-N,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

721.3509 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.35818 274.5
[M+Na]+ 744.34012 266.8
[M-H]- 720.34362 283.8
[M+NH4]+ 739.38472 271.7
[M+K]+ 760.31406 271.3
[M+H-H2O]+ 704.34816 263.7
[M+HCOO]- 766.34910 284.2
[M+CH3COO]- 780.36475 298.6
[M+Na-2H]- 742.32557 262.4
[M]+ 721.35035 284.5
[M]- 721.35145 284.5
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.