CID 497315

Ac-qnypiv

Structural Information

Molecular Formula
C36H54N8O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)C
InChI
InChI=1S/C36H54N8O11/c1-6-19(4)30(34(52)42-29(18(2)3)36(54)55)43-33(51)26-8-7-15-44(26)35(53)25(16-21-9-11-22(46)12-10-21)41-32(50)24(17-28(38)48)40-31(49)23(39-20(5)45)13-14-27(37)47/h9-12,18-19,23-26,29-30,46H,6-8,13-17H2,1-5H3,(H2,37,47)(H2,38,48)(H,39,45)(H,40,49)(H,41,50)(H,42,52)(H,43,51)(H,54,55)/t19-,23-,24-,25-,26-,29-,30-/m0/s1
InChIKey
DXXYTWJIJUSKHV-BVXZLPJCSA-N
Compound name
(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

774.3912 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.39848 272.2
[M+Na]+ 797.38042 268.4
[M-H]- 773.38392 277.3
[M+NH4]+ 792.42502 274.2
[M+K]+ 813.35436 267.3
[M+H-H2O]+ 757.38846 249.0
[M+HCOO]- 819.38940 274.5
[M+CH3COO]- 833.40505 277.1
[M+Na-2H]- 795.36587 306.6
[M]+ 774.39065 309.7
[M]- 774.39175 309.7
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.