CID 3007861

Chembl368378

Structural Information

Molecular Formula
C45H56N8O10
SMILES
CCC[C@@H](C(=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)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/C45H56N8O10/c1-6-12-32(38(54)42(58)49-33(44(60)61)21-28-13-8-7-9-14-28)48-40(56)35-22-31(63-45(62)52-20-17-29-15-10-11-16-30(29)24-52)25-53(35)43(59)37(27(4)5)51-41(57)36(26(2)3)50-39(55)34-23-46-18-19-47-34/h7-11,13-16,18-19,23,26-27,31-33,35-37H,6,12,17,20-22,24-25H2,1-5H3,(H,48,56)(H,49,58)(H,50,55)(H,51,57)(H,60,61)/t31-,32+,33+,35+,36-,37-/m1/s1
InChIKey
NFHAZLUKVPHWIG-QYLWBKKLSA-N
Compound name
(2S)-2-[[(3S)-3-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-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

2
References

0
Patents

868.4119 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.41918 274.6
[M+Na]+ 891.40112 274.9
[M-H]- 867.40462 276.0
[M+NH4]+ 886.44572 276.4
[M+K]+ 907.37506 265.2
[M+H-H2O]+ 851.40916 249.1
[M+HCOO]- 913.41010 276.8
[M+CH3COO]- 927.42575 279.5
[M+Na-2H]- 889.38657 296.0
[M]+ 868.41135 314.2
[M]- 868.41245 314.2
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.