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]+ 698.394576 268.8
[M+Na]+ 720.376518 261.3
[M-H]- 696.380024 277.6
[M+NH4]+ 715.421123 268.4
[M+K]+ 736.350458 265.1
[M+H-H2O]+ 680.384560 260.1
[M+HCOO]- 742.385501 275.1
[M+CH3COO]- 756.401151 291.6
[M+Na-2H]- 718.361966 252.7
[M]+ 697.38675142 277.2
[M]- 697.38784858 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.