CID 3007865

Chembl353559

Structural Information

Molecular Formula
C39H55N7O8
SMILES
CCC[C@@H](C(=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)C3=NC=CN=C3)C(C)CC
InChI
InChI=1S/C39H55N7O8/c1-8-13-27(33(47)37(51)43-28(39(53)54)20-25-14-11-10-12-15-25)42-36(50)32-26(24(7)9-2)16-19-46(32)38(52)31(23(5)6)45-35(49)30(22(3)4)44-34(48)29-21-40-17-18-41-29/h10-12,14-15,17-18,21-24,26-28,30-32H,8-9,13,16,19-20H2,1-7H3,(H,42,50)(H,43,51)(H,44,48)(H,45,49)(H,53,54)/t24?,26-,27+,28+,30-,31-,32+/m1/s1
InChIKey
OMZOSIDRSAKTBR-UUBPADIFSA-N
Compound name
(2S)-2-[[(3S)-3-[[(2S,3R)-3-butan-2-yl-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

749.4112 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.41848 264.6
[M+Na]+ 772.40042 265.6
[M-H]- 748.40392 267.2
[M+NH4]+ 767.44502 267.0
[M+K]+ 788.37436 256.2
[M+H-H2O]+ 732.40846 240.7
[M+HCOO]- 794.40940 267.7
[M+CH3COO]- 808.42505 299.1
[M+Na-2H]- 770.38587 288.7
[M]+ 749.41065 304.8
[M]- 749.41175 304.8
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.