CID 46939791

Lyngbyapeptin d

Structural Information

Molecular Formula
C36H53N5O6S
SMILES
CC(C)C[C@@H](C(=O)N(C)[C@@H](C(C)C)C(=O)N1CCC[C@H]1C2=NC=CS2)N(C)C(=O)[C@H](CC3=CC=C(C=C3)OC)N(C)C(=O)/C=C(\C)/OC
InChI
InChI=1S/C36H53N5O6S/c1-23(2)20-29(35(44)40(8)32(24(3)4)36(45)41-18-11-12-28(41)33-37-17-19-48-33)39(7)34(43)30(38(6)31(42)21-25(5)46-9)22-26-13-15-27(47-10)16-14-26/h13-17,19,21,23-24,28-30,32H,11-12,18,20,22H2,1-10H3/b25-21+/t28-,29-,30-,32-/m0/s1
InChIKey
VAZIRJJDQHGFJU-YMGIVACDSA-N
Compound name
(2S)-2-[[(2S)-2-[[(E)-3-methoxybut-2-enoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-N,4-dimethyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-2-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

683.37164 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.37892 264.8
[M+Na]+ 706.36086 257.7
[M-H]- 682.36436 273.8
[M+NH4]+ 701.40546 265.0
[M+K]+ 722.33480 261.7
[M+H-H2O]+ 666.36890 256.2
[M+HCOO]- 728.36984 271.4
[M+CH3COO]- 742.38549 289.1
[M+Na-2H]- 704.34631 249.1
[M]+ 683.37109 272.9
[M]- 683.37219 272.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.