CID 512510

Nh2-asp-glu-phe-glu-cha-cys-oh

Structural Information

Molecular Formula
C35H50N6O13S
SMILES
C1CCC(CC1)C[C@@H](C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C35H50N6O13S/c36-21(17-29(46)47)30(48)37-22(11-13-27(42)43)31(49)39-24(15-19-7-3-1-4-8-19)33(51)38-23(12-14-28(44)45)32(50)40-25(16-20-9-5-2-6-10-20)34(52)41-26(18-55)35(53)54/h1,3-4,7-8,20-26,55H,2,5-6,9-18,36H2,(H,37,48)(H,38,51)(H,39,49)(H,40,50)(H,41,52)(H,42,43)(H,44,45)(H,46,47)(H,53,54)/t21-,22-,23-,24-,25-,26-/m0/s1
InChIKey
PLUHTLUMKSXAOB-FRSCJGFNSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-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

0
References

0
Patents

794.3157 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.32298 265.5
[M+Na]+ 817.30492 262.6
[M-H]- 793.30842 270.4
[M+NH4]+ 812.34952 267.8
[M+K]+ 833.27886 259.1
[M+H-H2O]+ 777.31296 243.4
[M+HCOO]- 839.31390 268.3
[M+CH3COO]- 853.32955 302.4
[M+Na-2H]- 815.29037 302.8
[M]+ 794.31515 302.7
[M]- 794.31625 302.7
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.