CID 11456646

Val-glu-pro-ile-gly-tyr

Structural Information

Molecular Formula
C32H48N6O10
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C32H48N6O10/c1-5-18(4)27(30(45)34-16-24(40)35-22(32(47)48)15-19-8-10-20(39)11-9-19)37-28(43)23-7-6-14-38(23)31(46)21(12-13-25(41)42)36-29(44)26(33)17(2)3/h8-11,17-18,21-23,26-27,39H,5-7,12-16,33H2,1-4H3,(H,34,45)(H,35,40)(H,36,44)(H,37,43)(H,41,42)(H,47,48)/t18-,21-,22-,23-,26-,27-/m0/s1
InChIKey
ZMNPORWHOKRTGH-UFJQNVIVSA-N
Compound name
(4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-[(2S)-2-[[(2S,3S)-1-[[2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

676.3432 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.35048 251.2
[M+Na]+ 699.33242 249.9
[M-H]- 675.33592 254.4
[M+NH4]+ 694.37702 253.4
[M+K]+ 715.30636 247.4
[M+H-H2O]+ 659.34046 229.4
[M+HCOO]- 721.34140 254.3
[M+CH3COO]- 735.35705 285.4
[M+Na-2H]- 697.31787 280.8
[M]+ 676.34265 284.9
[M]- 676.34375 284.9
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.