CID 484565

Ac-glu-dif-ile-cha-cys-oh

Structural Information

Molecular Formula
C40H55N5O9S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](C(C2=CC=CC=C2)C3=CC=CC=C3)NC(=O)[C@H](CCC(=O)O)NC(=O)C
InChI
InChI=1S/C40H55N5O9S/c1-4-24(2)34(38(51)42-30(22-26-14-8-5-9-15-26)37(50)43-31(23-55)40(53)54)44-39(52)35(45-36(49)29(41-25(3)46)20-21-32(47)48)33(27-16-10-6-11-17-27)28-18-12-7-13-19-28/h6-7,10-13,16-19,24,26,29-31,33-35,55H,4-5,8-9,14-15,20-23H2,1-3H3,(H,41,46)(H,42,51)(H,43,50)(H,44,52)(H,45,49)(H,47,48)(H,53,54)/t24-,29-,30-,31-,34-,35-/m0/s1
InChIKey
WLXMMKXNDCWWHB-JZLOWLPXSA-N
Compound name
(4S)-4-acetamido-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

781.3721 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.37938 272.4
[M+Na]+ 804.36132 274.3
[M-H]- 780.36482 278.6
[M+NH4]+ 799.40592 276.7
[M+K]+ 820.33526 266.6
[M+H-H2O]+ 764.36936 249.8
[M+HCOO]- 826.37030 277.2
[M+CH3COO]- 840.38595 301.4
[M+Na-2H]- 802.34677 308.5
[M]+ 781.37155 319.3
[M]- 781.37265 319.3
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.