CID 497614

(4s)-4-[[(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-3,3-diphenyl-propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-3-cyclohexyl-propanoyl]amino]-6,6-difluoro-2,3-dioxo-hexanoic acid

Structural Information

Molecular Formula
C46H56F2N6O16
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)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](CC3CCCCC3)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)C(=O)O
InChI
InChI=1S/C46H56F2N6O16/c1-24(55)49-32(23-36(60)61)44(67)50-29(18-20-35(58)59)42(65)54-38(37(26-13-7-3-8-14-26)27-15-9-4-10-16-27)45(68)51-28(17-19-34(56)57)41(64)53-31(21-25-11-5-2-6-12-25)43(66)52-30(22-33(47)48)39(62)40(63)46(69)70/h3-4,7-10,13-16,25,28-33,37-38H,2,5-6,11-12,17-23H2,1H3,(H,49,55)(H,50,67)(H,51,68)(H,52,66)(H,53,64)(H,54,65)(H,56,57)(H,58,59)(H,60,61)(H,69,70)/t28-,29-,30-,31-,32-,38-/m0/s1
InChIKey
CGLGICXOBMFAOE-BHTNCQBCSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3,3-diphenylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-cyclohexylpropanoyl]amino]-6,6-difluoro-2,3-dioxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

986.3721 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 987.37938 300.9
[M+Na]+ 1009.3613 294.5
[M-H]- 985.36482 309.8
[M+NH4]+ 1004.4059 302.4
[M+K]+ 1025.3353 289.2
[M+H-H2O]+ 969.36936 274.3
[M+HCOO]- 1031.3703 302.2
[M+CH3COO]- 1045.3860 304.1
[M+Na-2H]- 1007.3468 339.7
[M]+ 986.37155 337.2
[M]- 986.37265 337.2
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.