CID 484571

Acasp-glu-met-glu-nal-cyse

Structural Information

Molecular Formula
C33H52N6O14S2
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](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O
InChI
InChI=1S/C33H52N6O14S2/c1-17(40)34-23(15-27(45)46)32(51)36-19(8-10-25(41)42)28(47)37-21(12-13-55-2)30(49)35-20(9-11-26(43)44)29(48)38-22(14-18-6-4-3-5-7-18)31(50)39-24(16-54)33(52)53/h18-24,54H,3-16H2,1-2H3,(H,34,40)(H,35,49)(H,36,51)(H,37,47)(H,38,48)(H,39,50)(H,41,42)(H,43,44)(H,45,46)(H,52,53)/t19-,20-,21-,22-,23-,24-/m0/s1
InChIKey
QFFHVIGQVJVQSD-BTNSXGMBSA-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-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

820.2983 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.30558 260.6
[M+Na]+ 843.28752 257.7
[M-H]- 819.29102 266.0
[M+NH4]+ 838.33212 263.1
[M+K]+ 859.26146 253.4
[M+H-H2O]+ 803.29556 241.4
[M+HCOO]- 865.29650 263.8
[M+CH3COO]- 879.31215 302.8
[M+Na-2H]- 841.27297 298.8
[M]+ 820.29775 298.2
[M]- 820.29885 298.2
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.