CID 512512

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

Structural Information

Molecular Formula
C35H56N6O13S
SMILES
C1CCC(CC1)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2CCCCC2)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/C35H56N6O13S/c36-21(17-29(46)47)30(48)37-22(11-13-27(42)43)31(49)39-24(15-19-7-3-1-4-8-19)33(51)38-23(12-14-28(44)45)32(50)40-25(16-20-9-5-2-6-10-20)34(52)41-26(18-55)35(53)54/h19-26,55H,1-18,36H2,(H,37,48)(H,38,51)(H,39,49)(H,40,50)(H,41,52)(H,42,43)(H,44,45)(H,46,47)(H,53,54)/t21-,22-,23-,24-,25-,26-/m0/s1
InChIKey
LRLNZXQZTVCBOH-FRSCJGFNSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-cyclohexylpropanoyl]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

800.3626 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.36988 264.1
[M+Na]+ 823.35182 259.4
[M-H]- 799.35532 267.6
[M+NH4]+ 818.39642 265.3
[M+K]+ 839.32576 257.5
[M+H-H2O]+ 783.35986 242.1
[M+HCOO]- 845.36080 266.0
[M+CH3COO]- 859.37645 303.9
[M+Na-2H]- 821.33727 301.9
[M]+ 800.36205 296.6
[M]- 800.36315 296.6
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.