CID 482211

Acasp-glu-dif-glu-cha-cys

Structural Information

Molecular Formula
C43H56N6O14S
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CS)C(=O)O
InChI
InChI=1S/C43H56N6O14S/c1-24(50)44-31(22-35(55)56)41(60)45-29(18-20-34(53)54)39(58)49-37(36(26-13-7-3-8-14-26)27-15-9-4-10-16-27)42(61)46-28(17-19-33(51)52)38(57)47-30(21-25-11-5-2-6-12-25)40(59)48-32(23-64)43(62)63/h3-4,7-10,13-16,25,28-32,36-37,64H,2,5-6,11-12,17-23H2,1H3,(H,44,50)(H,45,60)(H,46,61)(H,47,57)(H,48,59)(H,49,58)(H,51,52)(H,53,54)(H,55,56)(H,62,63)/t28-,29-,30-,31-,32-,37-/m0/s1
InChIKey
UJAUCRPOZPWCGV-XJJOYFJPSA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

10
Patents

912.35754 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.36482 288.1
[M+Na]+ 935.34676 285.5
[M-H]- 911.35026 295.7
[M+NH4]+ 930.39136 291.0
[M+K]+ 951.32070 280.1
[M+H-H2O]+ 895.35480 263.8
[M+HCOO]- 957.35574 291.0
[M+CH3COO]- 971.37139 293.3
[M+Na-2H]- 933.33221 326.4
[M]+ 912.35699 330.2
[M]- 912.35809 330.2
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

patents stripe