CID 506705

(4s)-4-acetamido-5-[[1-[[(1s)-1-[[(1s)-1-[(2s,4r)-4-benzyloxy-2-[[(1s)-1-ethyl-2,3-dioxo-3-(phenethylamino)propyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-hydroxy-3-oxo-propyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C46H63N7O13
SMILES
CC[C@@H](C(=O)C(=O)NCCC1=CC=CC=C1)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C(CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C)OCC3=CC=CC=C3
InChI
InChI=1S/C46H63N7O13/c1-7-32(40(59)45(64)47-21-20-29-14-10-8-11-15-29)49-43(62)35-22-31(66-25-30-16-12-9-13-17-30)24-53(35)46(65)39(27(4)5)52-44(63)38(26(2)3)51-42(61)34(23-37(57)58)50-41(60)33(48-28(6)54)18-19-36(55)56/h8-17,26-27,31-35,38-39H,7,18-25H2,1-6H3,(H,47,64)(H,48,54)(H,49,62)(H,50,60)(H,51,61)(H,52,63)(H,55,56)(H,57,58)/t31-,32+,33+,34?,35+,38+,39+/m1/s1
InChIKey
QIQOEMKNXFNIQB-VQOKTEJKSA-N
Compound name
(4S)-4-acetamido-5-[[3-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S,4R)-2-[[(3S)-1,2-dioxo-1-(2-phenylethylamino)pentan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

921.44836 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 922.45564 295.4
[M+Na]+ 944.43758 292.6
[M-H]- 920.44108 302.8
[M+NH4]+ 939.48218 298.0
[M+K]+ 960.41152 287.7
[M+H-H2O]+ 904.44562 270.4
[M+HCOO]- 966.44656 297.8
[M+CH3COO]- 980.46221 299.9
[M+Na-2H]- 942.42303 329.1
[M]+ 921.44781 335.3
[M]- 921.44891 335.3
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.