CID 11621732

Jak4d

Structural Information

Molecular Formula
C34H40N8O8
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CC(=O)N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@H](CC3=CC=C(C=C3)O)C(=O)N[C@H](CC4=CNC5=CC=CC=C54)C(=O)N
InChI
InChI=1S/C34H40N8O8/c35-28(44)16-26(41-31(47)23-11-12-29(45)38-23)34(50)42-13-3-6-27(42)33(49)40-25(14-18-7-9-20(43)10-8-18)32(48)39-24(30(36)46)15-19-17-37-22-5-2-1-4-21(19)22/h1-2,4-5,7-10,17,23-27,37,43H,3,6,11-16H2,(H2,35,44)(H2,36,46)(H,38,45)(H,39,48)(H,40,49)(H,41,47)/t23-,24+,25+,26-,27-/m0/s1
InChIKey
SZQSOKVXBMULDL-VQHLWIOESA-N
Compound name
(2S)-N-[(2S)-4-amino-1-[(2S)-2-[[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-5-oxopyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

13
Patents

688.29694 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.30422 245.4
[M+Na]+ 711.28616 247.8
[M-H]- 687.28966 245.9
[M+NH4]+ 706.33076 248.0
[M+K]+ 727.26010 251.7
[M+H-H2O]+ 671.29420 222.3
[M+HCOO]- 733.29514 248.9
[M+CH3COO]- 747.31079 252.2
[M+Na-2H]- 709.27161 260.5
[M]+ 688.29639 278.0
[M]- 688.29749 278.0
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

patents stripe