CID 644126

402956-89-2

Structural Information

Molecular Formula
C41H61N7O9
SMILES
CCCC(C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CCCCC(=O)NC)OC(=O)N3CCC4=CC=CC=C4C3
InChI
InChI=1S/C41H61N7O9/c1-7-12-30(36(51)39(54)43-28-17-18-28)44-37(52)31-21-29(57-41(56)47-20-19-26-13-8-9-14-27(26)22-47)23-48(31)40(55)35(25(4)5)46-38(53)34(24(2)3)45-33(50)16-11-10-15-32(49)42-6/h8-9,13-14,24-25,28-31,34-35H,7,10-12,15-23H2,1-6H3,(H,42,49)(H,43,54)(H,44,52)(H,45,50)(H,46,53)/t29-,30?,31+,34+,35+/m1/s1
InChIKey
SSQCBGWPTAOMIF-MIIJRMAJSA-N
Compound name
[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[6-(methylamino)-6-oxohexanoyl]amino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

795.45306 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.46034 260.1
[M+Na]+ 818.44228 261.6
[M-H]- 794.44578 262.5
[M+NH4]+ 813.48688 262.5
[M+K]+ 834.41622 255.0
[M+H-H2O]+ 778.45032 236.2
[M+HCOO]- 840.45126 263.4
[M+CH3COO]- 854.46691 308.4
[M+Na-2H]- 816.42773 288.3
[M]+ 795.45251 293.5
[M]- 795.45361 293.5
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.