CID 6475796

Lys-nva-fmdp

Structural Information

Molecular Formula
C18H31N5O7
SMILES
CC[C@@H](C(=O)N[C@@H](CNC(=O)/C=C/C(=O)OC)C(=O)O)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C18H31N5O7/c1-3-12(22-16(26)11(20)6-4-5-9-19)17(27)23-13(18(28)29)10-21-14(24)7-8-15(25)30-2/h7-8,11-13H,3-6,9-10,19-20H2,1-2H3,(H,21,24)(H,22,26)(H,23,27)(H,28,29)/b8-7+/t11-,12-,13-/m0/s1
InChIKey
OLDLPGRERWUOKW-UNNQQDACSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

429.22235 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.22963 202.3
[M+Na]+ 452.21157 217.6
[M-H]- 428.21507 215.6
[M+NH4]+ 447.25617 208.2
[M+K]+ 468.18551 207.7
[M+H-H2O]+ 412.21961 201.6
[M+HCOO]- 474.22055 191.3
[M+CH3COO]- 488.23620 240.0
[M+Na-2H]- 450.19702 196.3
[M]+ 429.22180 188.6
[M]- 429.22290 188.6
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.