CID 5271861

Chembl33703

Structural Information

Molecular Formula
C38H52N10O8
SMILES
CCCC(C(=O)C(=O)NCC(=N)N)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)C2=NC=CN=C2)OC(=O)N3CCC4=CC=CC=C4C3
InChI
InChI=1S/C38H52N10O8/c1-6-9-26(32(49)36(53)43-18-29(39)40)44-34(51)28-16-25(56-38(55)47-15-12-23-10-7-8-11-24(23)19-47)20-48(28)37(54)31(22(4)5)46-35(52)30(21(2)3)45-33(50)27-17-41-13-14-42-27/h7-8,10-11,13-14,17,21-22,25-26,28,30-31H,6,9,12,15-16,18-20H2,1-5H3,(H3,39,40)(H,43,53)(H,44,51)(H,45,50)(H,46,52)/t25-,26?,28+,30-,31-/m1/s1
InChIKey
LTAASZFMAKSMAX-CHBFEFAOSA-N
Compound name
[(3R,5S)-5-[[1-[(2-amino-2-iminoethyl)amino]-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2R)-3-methyl-2-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)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

776.397 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.40428 267.0
[M+Na]+ 799.38622 265.7
[M-H]- 775.38972 266.0
[M+NH4]+ 794.43082 267.9
[M+K]+ 815.36016 259.6
[M+H-H2O]+ 759.39426 242.6
[M+HCOO]- 821.39520 268.5
[M+CH3COO]- 835.41085 271.3
[M+Na-2H]- 797.37167 290.5
[M]+ 776.39645 304.4
[M]- 776.39755 304.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.