CID 484573

Acasp-glu-met-glu-cha-cys

Structural Information

Molecular Formula
C37H48N6O14S2
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC2=CC=CC=C2C=C1)C(=O)N[C@@H](CS)C(=O)O
InChI
InChI=1S/C37H48N6O14S2/c1-19(44)38-27(17-31(49)50)36(55)40-23(9-11-29(45)46)32(51)41-25(13-14-59-2)34(53)39-24(10-12-30(47)48)33(52)42-26(35(54)43-28(18-58)37(56)57)16-20-7-8-21-5-3-4-6-22(21)15-20/h3-8,15,23-28,58H,9-14,16-18H2,1-2H3,(H,38,44)(H,39,53)(H,40,55)(H,41,51)(H,42,52)(H,43,54)(H,45,46)(H,47,48)(H,49,50)(H,56,57)/t23-,24-,25-,26-,27-,28-/m0/s1
InChIKey
FCGQLGIFPLXKQV-QUQVWLGBSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

864.26697 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.27425 273.8
[M+Na]+ 887.25619 273.3
[M-H]- 863.25969 280.9
[M+NH4]+ 882.30079 277.6
[M+K]+ 903.23013 267.1
[M+H-H2O]+ 847.26423 254.2
[M+HCOO]- 909.26517 278.0
[M+CH3COO]- 923.28082 280.5
[M+Na-2H]- 885.24164 311.2
[M]+ 864.26642 318.5
[M]- 864.26752 318.5
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.