CID 501740

Phch2ch2co-asp(nme2)-(2s, 3s)-ahpba-pro-ile-val-nh2

Structural Information

Molecular Formula
C41H59N7O8
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)CCC3=CC=CC=C3)O
InChI
InChI=1S/C41H59N7O8/c1-7-26(4)35(40(55)45-34(25(2)3)37(42)52)46-39(54)31-19-14-22-48(31)41(56)36(51)29(23-28-17-12-9-13-18-28)44-38(53)30(24-33(50)47(5)6)43-32(49)21-20-27-15-10-8-11-16-27/h8-13,15-18,25-26,29-31,34-36,51H,7,14,19-24H2,1-6H3,(H2,42,52)(H,43,49)(H,44,53)(H,45,55)(H,46,54)/t26-,29+,30+,31+,34+,35+,36+/m1/s1
InChIKey
WWDDRBCBPSSVCO-WDIMVEGPSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N',N'-dimethyl-2-(3-phenylpropanoylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

777.4425 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.44978 277.2
[M+Na]+ 800.43172 277.8
[M-H]- 776.43522 283.3
[M+NH4]+ 795.47632 281.0
[M+K]+ 816.40566 272.8
[M+H-H2O]+ 760.43976 253.3
[M+HCOO]- 822.44070 281.2
[M+CH3COO]- 836.45635 310.0
[M+Na-2H]- 798.41717 310.1
[M]+ 777.44195 323.1
[M]- 777.44305 323.1
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.