CID 512513

Nh2-asp-glu-nle-glu-cha-cys-oh

Structural Information

Molecular Formula
C32H52N6O13S
SMILES
CCCC[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/C32H52N6O13S/c1-2-3-9-19(35-29(47)20(10-12-24(39)40)34-27(45)18(33)15-26(43)44)28(46)36-21(11-13-25(41)42)30(48)37-22(14-17-7-5-4-6-8-17)31(49)38-23(16-52)32(50)51/h17-23,52H,2-16,33H2,1H3,(H,34,45)(H,35,47)(H,36,46)(H,37,48)(H,38,49)(H,39,40)(H,41,42)(H,43,44)(H,50,51)/t18-,19-,20-,21-,22-,23-/m0/s1
InChIKey
CFVDMKXQFPNLCJ-LLINQDLYSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

760.3313 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.33858 256.3
[M+Na]+ 783.32052 252.2
[M-H]- 759.32402 260.1
[M+NH4]+ 778.36512 257.9
[M+K]+ 799.29446 249.4
[M+H-H2O]+ 743.32856 235.8
[M+HCOO]- 805.32950 258.7
[M+CH3COO]- 819.34515 297.2
[M+Na-2H]- 781.30597 293.8
[M]+ 760.33075 289.4
[M]- 760.33185 289.4
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.