CID 5481424

(s)-2-((s)-2-{[1-((s)-1-{(s)-3-(2,6-difluorophenyl)-2-[(s)-2-(9h-fluoren-9-ylmethoxycarbonylamino)-propanoylamino]-propanoyl}-pyrrolidin-2-yl)-methanoyl]-amino}-3-methyl-butanoylamino)-3-methyl-butyric acid methyl ester

Structural Information

Molecular Formula
C43H51F2N5O8
SMILES
C[C@@H](C(=O)N[C@@H](CC1=C(C=CC=C1F)F)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C43H51F2N5O8/c1-23(2)36(40(53)49-37(24(3)4)42(55)57-6)48-39(52)35-19-12-20-50(35)41(54)34(21-30-32(44)17-11-18-33(30)45)47-38(51)25(5)46-43(56)58-22-31-28-15-9-7-13-26(28)27-14-8-10-16-29(27)31/h7-11,13-18,23-25,31,34-37H,12,19-22H2,1-6H3,(H,46,56)(H,47,51)(H,48,52)(H,49,53)/t25-,34-,35-,36-,37-/m0/s1
InChIKey
LLGFHBFPURPACS-IVLWUQRZSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(2,6-difluorophenyl)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

803.37054 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.37782 277.7
[M+Na]+ 826.35976 282.2
[M-H]- 802.36326 284.4
[M+NH4]+ 821.40436 282.7
[M+K]+ 842.33370 277.9
[M+H-H2O]+ 786.36780 256.1
[M+HCOO]- 848.36874 283.1
[M+CH3COO]- 862.38439 308.9
[M+Na-2H]- 824.34521 302.4
[M]+ 803.36999 321.1
[M]- 803.37109 321.1
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.