CID 475532

Choco-phe-pro-ile-valnh2

Structural Information

Molecular Formula
C27H39N5O6
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=CC=C2)NC(=O)C=O
InChI
InChI=1S/C27H39N5O6/c1-5-17(4)23(26(37)30-22(16(2)3)24(28)35)31-25(36)20-12-9-13-32(20)27(38)19(29-21(34)15-33)14-18-10-7-6-8-11-18/h6-8,10-11,15-17,19-20,22-23H,5,9,12-14H2,1-4H3,(H2,28,35)(H,29,34)(H,30,37)(H,31,36)/t17-,19-,20-,22-,23-/m0/s1
InChIKey
XMJMXWHIFLIURP-MKBYFEBXSA-N
Compound name
(2S)-N-[(2S,3S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-(oxaldehydoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

529.29004 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.29732 228.8
[M+Na]+ 552.27926 223.1
[M-H]- 528.28276 231.5
[M+NH4]+ 547.32386 231.5
[M+K]+ 568.25320 224.7
[M+H-H2O]+ 512.28730 219.3
[M+HCOO]- 574.28824 241.5
[M+CH3COO]- 588.30389 259.6
[M+Na-2H]- 550.26471 216.9
[M]+ 529.28949 225.4
[M]- 529.29059 225.4
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.