CID 5271592

Chembl435546

Structural Information

Molecular Formula
C38H50N12O8
SMILES
CCCC(C(=O)C(=O)NCC1=NNN=N1)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)C3=NC=CN=C3)OC(=O)N4CCC5=CC=CC=C5C4
InChI
InChI=1S/C38H50N12O8/c1-6-9-26(32(51)36(55)41-18-29-45-47-48-46-29)42-34(53)28-16-25(58-38(57)49-15-12-23-10-7-8-11-24(23)19-49)20-50(28)37(56)31(22(4)5)44-35(54)30(21(2)3)43-33(52)27-17-39-13-14-40-27/h7-8,10-11,13-14,17,21-22,25-26,28,30-31H,6,9,12,15-16,18-20H2,1-5H3,(H,41,55)(H,42,53)(H,43,52)(H,44,54)(H,45,46,47,48)/t25-,26?,28+,30-,31-/m1/s1
InChIKey
VEVRCEJMTMEQNW-CHBFEFAOSA-N
Compound name
[(3R,5S)-5-[[1,2-dioxo-1-(2H-tetrazol-5-ylmethylamino)hexan-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

802.38745 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.39473 253.4
[M+Na]+ 825.37667 253.4
[M-H]- 801.38017 247.0
[M+NH4]+ 820.42127 252.7
[M+K]+ 841.35061 244.5
[M+H-H2O]+ 785.38471 228.1
[M+HCOO]- 847.38565 253.5
[M+CH3COO]- 861.40130 256.6
[M+Na-2H]- 823.36212 259.6
[M]+ 802.38690 284.8
[M]- 802.38800 284.8
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.