CID 512507

Nh2-asp-glu-val-glu-cha-cys-oh

Structural Information

Molecular Formula
C31H50N6O13S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C31H50N6O13S/c1-15(2)25(37-28(46)19(9-11-23(40)41)33-26(44)17(32)13-24(42)43)30(48)34-18(8-10-22(38)39)27(45)35-20(12-16-6-4-3-5-7-16)29(47)36-21(14-51)31(49)50/h15-21,25,51H,3-14,32H2,1-2H3,(H,33,44)(H,34,48)(H,35,45)(H,36,47)(H,37,46)(H,38,39)(H,40,41)(H,42,43)(H,49,50)/t17-,18-,19-,20-,21-,25-/m0/s1
InChIKey
GKHLOJVLLFCRCM-OEPYWMGDSA-N
Compound name
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

746.3157 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.32298 254.0
[M+Na]+ 769.30492 249.8
[M-H]- 745.30842 258.6
[M+NH4]+ 764.34952 255.8
[M+K]+ 785.27886 246.8
[M+H-H2O]+ 729.31296 233.5
[M+HCOO]- 791.31390 256.7
[M+CH3COO]- 805.32955 295.6
[M+Na-2H]- 767.29037 292.2
[M]+ 746.31515 288.9
[M]- 746.31625 288.9
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.