PubChemLite - Lyngbyapeptin b (C38H51N5O7S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Lyngbyapeptin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe