CID 71598434

N n n-trimethyl-ylvl(-2h)-h

Structural Information

Molecular Formula
C35H54N7O7
SMILES
CC(C)C[C@@H](C(=O)N/C(=C\C1=CN=CN1)/C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C(CC2=CC=C(C=C2)O)[N+](C)(C)C
InChI
InChI=1S/C35H53N7O7/c1-20(2)14-26(31(44)40-28(35(48)49)17-24-18-36-19-37-24)39-34(47)30(22(5)6)41-32(45)27(15-21(3)4)38-33(46)29(42(7,8)9)16-23-10-12-25(43)13-11-23/h10-13,17-22,26-27,29-30H,14-16H2,1-9H3,(H6-,36,37,38,39,40,41,43,44,45,46,47,48,49)/p+1/b28-17-/t26-,27-,29?,30-/m0/s1
InChIKey
RRQDLZNHFKNRNX-FVIBFJSKSA-O
Compound name
[1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(Z)-1-carboxy-2-(1H-imidazol-5-yl)ethenyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

684.40845 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.41573 251.2
[M+Na]+ 707.39767 255.2
[M-H]- 683.40117 254.3
[M+NH4]+ 702.44227 249.8
[M+K]+ 723.37161 247.4
[M+H-H2O]+ 667.40571 230.2
[M+HCOO]- 729.40665 219.3
[M+CH3COO]- 743.42230 279.0
[M+Na-2H]- 705.38312 281.1
[M]+ 684.40790 303.5
[M]- 684.40900 303.5
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.