CID 492301

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

Structural Information

Molecular Formula
C37H52N6O14S
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)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/C37H52N6O14S/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/h2,4-5,8-9,22-28,58H,3,6-7,10-19H2,1H3,(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
UFNXVVXNCRQDFZ-QUQVWLGBSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]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

836.32623 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.33351 271.5
[M+Na]+ 859.31545 267.8
[M-H]- 835.31895 277.3
[M+NH4]+ 854.36005 273.6
[M+K]+ 875.28939 263.6
[M+H-H2O]+ 819.32349 249.0
[M+HCOO]- 881.32443 274.1
[M+CH3COO]- 895.34008 276.8
[M+Na-2H]- 857.30090 309.3
[M]+ 836.32568 308.5
[M]- 836.32678 308.5
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.