CID 5278499

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

Structural Information

Molecular Formula
C46H49N7O16S
SMILES
CC(=O)N[C@@H](CC(=O)N[C@H](CC(C(=O)N[C@@H](C(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@H](C(=O)O)C(=O)S)C(=O)O)C(=O)O)C=O
InChI
InChI=1S/C46H49N7O16S/c1-23(55)48-27(22-54)19-34(56)49-33(44(65)66)20-29(43(63)64)39(59)52-37(36(24-10-4-2-5-11-24)25-12-6-3-7-13-25)42(62)50-31(16-17-35(57)58)40(60)51-32(41(61)53-38(45(67)68)46(69)70)18-26-21-47-30-15-9-8-14-28(26)30/h2-15,21-22,27,29,31-33,36-38,47H,16-20H2,1H3,(H,48,55)(H,49,56)(H,50,62)(H,51,60)(H,52,59)(H,53,61)(H,57,58)(H,63,64)(H,65,66)(H,67,68)(H,69,70)/t27-,29?,31-,32-,33+,37-,38+/m0/s1
InChIKey
KEKDQVHCXDCXPN-IBCODQISSA-N
Compound name
(2R)-2-[[(3S)-3-acetamido-4-oxobutanoyl]amino]-4-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-oxo-2-sulfanylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamoyl]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

987.29565 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 988.30293 297.4
[M+Na]+ 1010.2849 295.7
[M-H]- 986.28837 307.4
[M+NH4]+ 1005.3295 301.2
[M+K]+ 1026.2588 291.2
[M+H-H2O]+ 970.29291 272.2
[M+HCOO]- 1032.2939 300.8
[M+CH3COO]- 1046.3095 302.6
[M+Na-2H]- 1008.2703 330.3
[M]+ 987.29510 344.1
[M]- 987.29620 344.1
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.