CID 483677

Ac-d-e-dif-d-cha-dfab-coco2h

Structural Information

Molecular Formula
C43H54F2N6O14
SMILES
C1CCC(CC1)C[C@@H](C(=O)C(CCC(F)F)(C(=O)C(=O)O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C2=CC=CC=C2)C3=CC=CC=C3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C43H54F2N6O14/c44-30(45)18-19-43(47,37(59)42(64)65)36(58)28(20-23-10-4-1-5-11-23)49-40(62)29(22-33(56)57)50-41(63)35(34(24-12-6-2-7-13-24)25-14-8-3-9-15-25)51-39(61)27(16-17-31(52)53)48-38(60)26(46)21-32(54)55/h2-3,6-9,12-15,23,26-30,34-35H,1,4-5,10-11,16-22,46-47H2,(H,48,60)(H,49,62)(H,50,63)(H,51,61)(H,52,53)(H,54,55)(H,56,57)(H,64,65)/t26-,27-,28-,29-,35-,43?/m0/s1
InChIKey
QKSJRDXGIWZOIT-HCYAKIMASA-N
Compound name
(5S)-3-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3,3-diphenylpropanoyl]amino]-3-carboxypropanoyl]amino]-6-cyclohexyl-3-(3,3-difluoropropyl)-2,4-dioxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

916.3666 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.37388 282.7
[M+Na]+ 939.35582 278.7
[M-H]- 915.35932 290.1
[M+NH4]+ 934.40042 284.8
[M+K]+ 955.32976 274.0
[M+H-H2O]+ 899.36386 256.9
[M+HCOO]- 961.36480 285.0
[M+CH3COO]- 975.38045 287.4
[M+Na-2H]- 937.34127 321.3
[M]+ 916.36605 319.2
[M]- 916.36715 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.