CID 5278501

(2r)-2-[[(3s)-3-acetamido-4-oxo-butanoyl]amino]-4-[[(1s)-1-[(4-carboxy-1h-indol-3-yl)methyl]-2-[[(1s)-1-[[(1s)-2-[[(1r)-1-carboxy-2-oxo-2-sulfanyl-ethyl]amino]-1-cyclohexyl-2-oxo-ethyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-2-oxo-ethyl]carbamoyl]pentanedioic acid

Structural Information

Molecular Formula
C40H49N7O18S
SMILES
CC(=O)N[C@@H](CC(=O)N[C@H](CC(C(=O)N[C@@H](CC1=CNC2=CC=CC(=C21)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C3CCCCC3)C(=O)N[C@H](C(=O)O)C(=O)S)C(=O)O)C(=O)O)C=O
InChI
InChI=1S/C40H49N7O18S/c1-17(49)42-20(16-48)13-27(50)43-26(38(61)62)14-22(37(59)60)32(53)45-25(12-19-15-41-23-9-5-8-21(29(19)23)36(57)58)34(55)44-24(10-11-28(51)52)33(54)46-30(18-6-3-2-4-7-18)35(56)47-31(39(63)64)40(65)66/h5,8-9,15-16,18,20,22,24-26,30-31,41H,2-4,6-7,10-14H2,1H3,(H,42,49)(H,43,50)(H,44,55)(H,45,53)(H,46,54)(H,47,56)(H,51,52)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/t20-,22?,24-,25-,26+,30-,31+/m0/s1
InChIKey
RFEXALDWLWCMJO-BDAVGMKOSA-N
Compound name
(2R)-2-[[(3S)-3-acetamido-4-oxobutanoyl]amino]-4-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-2-[[(1R)-1-carboxy-2-oxo-2-sulfanylethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-3-(4-carboxy-1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

947.28546 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 948.29274 284.9
[M+Na]+ 970.27468 278.9
[M-H]- 946.27818 292.7
[M+NH4]+ 965.31928 286.5
[M+K]+ 986.24862 277.6
[M+H-H2O]+ 930.28272 261.2
[M+HCOO]- 992.28366 286.4
[M+CH3COO]- 1006.2993 288.7
[M+Na-2H]- 968.26013 318.1
[M]+ 947.28491 319.2
[M]- 947.28601 319.2
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.