CID 492306

Ac-asp-glu-cha-glu-cha-cys-oh

Structural Information

Molecular Formula
C37H58N6O14S
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CS)C(=O)O
InChI
InChI=1S/C37H58N6O14S/c1-20(44)38-27(18-31(49)50)36(55)40-24(13-15-30(47)48)33(52)41-25(16-21-8-4-2-5-9-21)34(53)39-23(12-14-29(45)46)32(51)42-26(17-22-10-6-3-7-11-22)35(54)43-28(19-58)37(56)57/h21-28,58H,2-19H2,1H3,(H,38,44)(H,39,53)(H,40,55)(H,41,52)(H,42,51)(H,43,54)(H,45,46)(H,47,48)(H,49,50)(H,56,57)/t23-,24-,25-,26-,27-,28-/m0/s1
InChIKey
JBKQBKKLWDWLHU-QUQVWLGBSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-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

1
References

0
Patents

842.37317 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.38045 270.1
[M+Na]+ 865.36239 264.7
[M-H]- 841.36589 274.5
[M+NH4]+ 860.40699 271.2
[M+K]+ 881.33633 262.0
[M+H-H2O]+ 825.37043 247.7
[M+HCOO]- 887.37137 271.8
[M+CH3COO]- 901.38702 274.5
[M+Na-2H]- 863.34784 308.4
[M]+ 842.37262 302.4
[M]- 842.37372 302.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.