CID 21775293

Lyngbyapeptin a

Structural Information

Molecular Formula
C37H55N5O6S
SMILES
CCC(C)C(C(=O)N1CCCC1C2=NC=CS2)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC3=CC=C(C=C3)OC)N(C)C(=O)/C=C(\C)/OC
InChI
InChI=1S/C37H55N5O6S/c1-11-25(4)33(37(46)42-19-12-13-29(42)34-38-18-20-49-34)41(8)36(45)30(21-24(2)3)40(7)35(44)31(39(6)32(43)22-26(5)47-9)23-27-14-16-28(48-10)17-15-27/h14-18,20,22,24-25,29-31,33H,11-13,19,21,23H2,1-10H3/b26-22+
InChIKey
HTBQLUDZPAANPB-XTCLZLMSSA-N
Compound name
2-[[2-[[(E)-3-methoxybut-2-enoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-N,4-dimethyl-N-[3-methyl-1-oxo-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]pentan-2-yl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

697.3873 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.39458 268.8
[M+Na]+ 720.37652 261.3
[M-H]- 696.38002 277.6
[M+NH4]+ 715.42112 268.4
[M+K]+ 736.35046 265.1
[M+H-H2O]+ 680.38456 260.1
[M+HCOO]- 742.38550 275.1
[M+CH3COO]- 756.40115 291.6
[M+Na-2H]- 718.36197 252.7
[M]+ 697.38675 277.2
[M]- 697.38785 277.2
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.