CID 475533

Choco-asn-phe-pro-ile-valnh2

Structural Information

Molecular Formula
C31H45N7O8
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@H](CC(=O)N)NC(=O)C=O
InChI
InChI=1S/C31H45N7O8/c1-5-18(4)26(30(45)36-25(17(2)3)27(33)42)37-29(44)22-12-9-13-38(22)31(46)21(14-19-10-7-6-8-11-19)35-28(43)20(15-23(32)40)34-24(41)16-39/h6-8,10-11,16-18,20-22,25-26H,5,9,12-15H2,1-4H3,(H2,32,40)(H2,33,42)(H,34,41)(H,35,43)(H,36,45)(H,37,44)/t18-,20-,21-,22-,25-,26-/m0/s1
InChIKey
QLKNPVHBYSLIJK-HCAOAXFJSA-N
Compound name
(2S)-N-[(2S)-1-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-(oxaldehydoylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

643.33295 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.34023 249.5
[M+Na]+ 666.32217 248.8
[M-H]- 642.32567 252.8
[M+NH4]+ 661.36677 252.1
[M+K]+ 682.29611 246.4
[M+H-H2O]+ 626.33021 227.7
[M+HCOO]- 688.33115 253.1
[M+CH3COO]- 702.34680 286.2
[M+Na-2H]- 664.30762 280.3
[M]+ 643.33240 287.6
[M]- 643.33350 287.6
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.