CID 5479219

Ac-ala-ala-d-tyr-pro-ile-nh2

Structural Information

Molecular Formula
C28H42N6O7
SMILES
CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C
InChI
InChI=1S/C28H42N6O7/c1-6-15(2)23(24(29)37)33-27(40)22-8-7-13-34(22)28(41)21(14-19-9-11-20(36)12-10-19)32-26(39)17(4)31-25(38)16(3)30-18(5)35/h9-12,15-17,21-23,36H,6-8,13-14H2,1-5H3,(H2,29,37)(H,30,35)(H,31,38)(H,32,39)(H,33,40)/t15-,16-,17-,21+,22-,23-/m0/s1
InChIKey
HEJIKQWSJVRFIV-LDIWCKMVSA-N
Compound name
(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

574.3115 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.31878 236.9
[M+Na]+ 597.30072 230.0
[M-H]- 573.30422 238.6
[M+NH4]+ 592.34532 232.9
[M+K]+ 613.27466 233.4
[M+H-H2O]+ 557.30876 227.8
[M+HCOO]- 619.30970 209.8
[M+CH3COO]- 633.32535 270.1
[M+Na-2H]- 595.28617 266.1
[M]+ 574.31095 232.6
[M]- 574.31205 232.6
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.