CID 512521

Nh2-glu-dif-glu-cha-cys-oh

Structural Information

Molecular Formula
C37H49N5O10S
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](C(C2=CC=CC=C2)C3=CC=CC=C3)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C37H49N5O10S/c38-25(16-18-29(43)44)33(47)42-32(31(23-12-6-2-7-13-23)24-14-8-3-9-15-24)36(50)39-26(17-19-30(45)46)34(48)40-27(20-22-10-4-1-5-11-22)35(49)41-28(21-53)37(51)52/h2-3,6-9,12-15,22,25-28,31-32,53H,1,4-5,10-11,16-21,38H2,(H,39,50)(H,40,48)(H,41,49)(H,42,47)(H,43,44)(H,45,46)(H,51,52)/t25-,26-,27-,28-,32-/m0/s1
InChIKey
ZXLYAICLHHVECG-PZOFJGTJSA-N
Compound name
(4S)-4-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

0
References

0
Patents

755.32 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.32728 264.8
[M+Na]+ 778.30922 266.1
[M-H]- 754.31272 269.8
[M+NH4]+ 773.35382 268.5
[M+K]+ 794.28316 260.2
[M+H-H2O]+ 738.31726 242.4
[M+HCOO]- 800.31820 269.2
[M+CH3COO]- 814.33385 294.2
[M+Na-2H]- 776.29467 299.7
[M]+ 755.31945 307.9
[M]- 755.32055 307.9
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.