CID 512524

Nh2-asp-glu-leu-ile-cha-cys-oh

Structural Information

Molecular Formula
C33H56N6O11S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C33H56N6O11S/c1-5-18(4)27(32(48)37-23(14-19-9-7-6-8-10-19)30(46)38-24(16-51)33(49)50)39-31(47)22(13-17(2)3)36-29(45)21(11-12-25(40)41)35-28(44)20(34)15-26(42)43/h17-24,27,51H,5-16,34H2,1-4H3,(H,35,44)(H,36,45)(H,37,48)(H,38,46)(H,39,47)(H,40,41)(H,42,43)(H,49,50)/t18-,20-,21-,22-,23-,24-,27-/m0/s1
InChIKey
AIGSHSQMNWNTAN-OMSFKYJOSA-N
Compound name
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

744.3728 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.38008 259.2
[M+Na]+ 767.36202 256.4
[M-H]- 743.36552 264.2
[M+NH4]+ 762.40662 261.7
[M+K]+ 783.33596 252.2
[M+H-H2O]+ 727.37006 238.8
[M+HCOO]- 789.37100 262.4
[M+CH3COO]- 803.38665 298.0
[M+Na-2H]- 765.34747 298.0
[M]+ 744.37225 298.1
[M]- 744.37335 298.1
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.