CID 6479202

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

Structural Information

Molecular Formula
C36H53ClN6O13S
SMILES
C=C/C=C(\C=C/CC[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)/Cl
InChI
InChI=1S/C36H53ClN6O13S/c1-2-8-21(37)11-6-7-12-23(40-33(52)24(13-15-28(44)45)39-31(50)22(38)18-30(48)49)32(51)41-25(14-16-29(46)47)34(53)42-26(17-20-9-4-3-5-10-20)35(54)43-27(19-57)36(55)56/h2,6,8,11,20,22-27,57H,1,3-5,7,9-10,12-19,38H2,(H,39,50)(H,40,52)(H,41,51)(H,42,53)(H,43,54)(H,44,45)(H,46,47)(H,48,49)(H,55,56)/b11-6-,21-8+/t22-,23-,24-,25-,26-,27-/m0/s1
InChIKey
JOCXYTZZENFICA-IUHJUMQQSA-N
Compound name
(4S)-4-[[(2S,5Z,7E)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-7-chlorodeca-5,7,9-trienoyl]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

844.308 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.31528 251.1
[M+Na]+ 867.29722 246.9
[M-H]- 843.30072 256.2
[M+NH4]+ 862.34182 253.0
[M+K]+ 883.27116 243.3
[M+H-H2O]+ 827.30526 230.6
[M+HCOO]- 889.30620 253.9
[M+CH3COO]- 903.32185 307.5
[M+Na-2H]- 865.28267 290.8
[M]+ 844.30745 285.2
[M]- 844.30855 285.2
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.