CID 504694

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

Structural Information

Molecular Formula
C39H56N6O13S
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC(CS)C(=O)O)OCC2=CC=CC=C2)NC(=O)[C@H](C3CCCCC3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C39H56N6O13S/c1-21(2)32(38(55)45-18-25(58-19-23-10-6-4-7-11-23)16-29(45)36(53)42-28(20-59)39(56)57)43-37(54)33(24-12-8-5-9-13-24)44-34(51)26(14-15-30(47)48)41-35(52)27(17-31(49)50)40-22(3)46/h4,6-7,10-11,21,24-29,32-33,59H,5,8-9,12-20H2,1-3H3,(H,40,46)(H,41,52)(H,42,53)(H,43,54)(H,44,51)(H,47,48)(H,49,50)(H,56,57)/t25-,26+,27+,28?,29+,32+,33+/m1/s1
InChIKey
ITLDFOUMOSAIRV-OMOOISHTSA-N
Compound name
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(1S)-2-[[(2S)-1-[(2S,4R)-2-[(1-carboxy-2-sulfanylethyl)carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

848.3626 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.36988 275.2
[M+Na]+ 871.35182 273.4
[M-H]- 847.35532 280.6
[M+NH4]+ 866.39642 277.7
[M+K]+ 887.32576 269.8
[M+H-H2O]+ 831.35986 252.4
[M+HCOO]- 893.36080 278.1
[M+CH3COO]- 907.37645 280.7
[M+Na-2H]- 869.33727 306.7
[M]+ 848.36205 312.4
[M]- 848.36315 312.4
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.