CID 506711

5-[[(1s)-1-[[(1s)-1-[(2s,4r)-4-benzyloxy-2-[[(1s)-1-formylpropyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]carbamoylamino]benzene-1,3-dicarboxylic acid

Structural Information

Molecular Formula
C35H45N5O10
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)NC2=CC(=CC(=C2)C(=O)O)C(=O)O)OCC3=CC=CC=C3
InChI
InChI=1S/C35H45N5O10/c1-6-24(17-41)36-30(42)27-15-26(50-18-21-10-8-7-9-11-21)16-40(27)32(44)29(20(4)5)38-31(43)28(19(2)3)39-35(49)37-25-13-22(33(45)46)12-23(14-25)34(47)48/h7-14,17,19-20,24,26-29H,6,15-16,18H2,1-5H3,(H,36,42)(H,38,43)(H,45,46)(H,47,48)(H2,37,39,49)/t24-,26+,27-,28-,29-/m0/s1
InChIKey
KEUPCNTZLXTOLP-UOANIGEWSA-N
Compound name
5-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]carbamoylamino]benzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

695.31665 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.32393 255.3
[M+Na]+ 718.30587 257.1
[M-H]- 694.30937 259.1
[M+NH4]+ 713.35047 258.4
[M+K]+ 734.27981 251.1
[M+H-H2O]+ 678.31391 233.6
[M+HCOO]- 740.31485 259.4
[M+CH3COO]- 754.33050 287.9
[M+Na-2H]- 716.29132 282.5
[M]+ 695.31610 290.0
[M]- 695.31720 290.0
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.