CID 500579

(4r)-4-(n-{(1s)-1-[n-((1s)-2-{(2s,4r)-2-[n-(carbamoylbutyl)carbamoyl]-4-(phenylmethoxy)pyrrolidinyl}-1-(methylethyl)-2-oxoethyl)carbamoyl]-2-methylbutyl}carbamoyl)-4-[(2s)-2-(acetylamino)-3-carboxypropanoylamino]butanoic acid

Structural Information

Molecular Formula
C39H59N7O12
SMILES
CCCC(C(=O)N)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)OCC2=CC=CC=C2
InChI
InChI=1S/C39H59N7O12/c1-7-12-26(34(40)52)42-37(55)29-17-25(58-20-24-13-10-9-11-14-24)19-46(29)39(57)32(21(3)4)44-38(56)33(22(5)8-2)45-35(53)27(15-16-30(48)49)43-36(54)28(18-31(50)51)41-23(6)47/h9-11,13-14,21-22,25-29,32-33H,7-8,12,15-20H2,1-6H3,(H2,40,52)(H,41,47)(H,42,55)(H,43,54)(H,44,56)(H,45,53)(H,48,49)(H,50,51)/t22-,25+,26?,27+,28-,29-,32-,33-/m0/s1
InChIKey
NGJQVUOJRMLXSR-ACTWHFCGSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[(1-amino-1-oxopentan-2-yl)carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

817.4222 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.42948 277.5
[M+Na]+ 840.41142 274.1
[M-H]- 816.41492 283.0
[M+NH4]+ 835.45602 279.5
[M+K]+ 856.38536 270.9
[M+H-H2O]+ 800.41946 254.4
[M+HCOO]- 862.42040 279.8
[M+CH3COO]- 876.43605 314.0
[M+Na-2H]- 838.39687 310.6
[M]+ 817.42165 313.7
[M]- 817.42275 313.7
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.