CID 11115111

15-norlyngbyapeptin a

Structural Information

Molecular Formula
C36H53N5O6S
SMILES
CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=CS2)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC3=CC=C(C=C3)O)N(C)C(=O)/C=C(\C)/OC
InChI
InChI=1S/C36H53N5O6S/c1-10-24(4)32(36(46)41-18-11-12-28(41)33-37-17-19-48-33)40(8)35(45)29(20-23(2)3)39(7)34(44)30(22-26-13-15-27(42)16-14-26)38(6)31(43)21-25(5)47-9/h13-17,19,21,23-24,28-30,32,42H,10-12,18,20,22H2,1-9H3/b25-21+/t24-,28-,29-,30-,32-/m0/s1
InChIKey
IDOJVVBVKWRUSO-CYUNKOHBSA-N
Compound name
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-methoxybut-2-enoyl]-methylamino]propanoyl]-methylamino]-N,4-dimethyl-N-[(2S,3S)-3-methyl-1-oxo-1-[(2S)-2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

683.37164 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.37892 264.2
[M+Na]+ 706.36086 256.6
[M-H]- 682.36436 271.9
[M+NH4]+ 701.40546 263.7
[M+K]+ 722.33480 260.1
[M+H-H2O]+ 666.36890 255.9
[M+HCOO]- 728.36984 269.4
[M+CH3COO]- 742.38549 287.2
[M+Na-2H]- 704.34631 248.2
[M]+ 683.37109 270.5
[M]- 683.37219 270.5
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.