CID 501758

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

Structural Information

Molecular Formula
C41H62N8O7
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](CC2CCCCC2)NC(=O)[C@H](CC3=CN=CN3)NC(=O)CCC4=CC=CC=C4)O
InChI
InChI=1S/C41H62N8O7/c1-5-26(4)35(40(55)47-34(25(2)3)37(42)52)48-39(54)32-17-12-20-49(32)41(56)36(51)30(21-28-15-10-7-11-16-28)46-38(53)31(22-29-23-43-24-44-29)45-33(50)19-18-27-13-8-6-9-14-27/h6,8-9,13-14,23-26,28,30-32,34-36,51H,5,7,10-12,15-22H2,1-4H3,(H2,42,52)(H,43,44)(H,45,50)(H,46,53)(H,47,55)(H,48,54)/t26-,30+,31+,32+,34+,35+,36+/m1/s1
InChIKey
GIRDIVGHQODMJM-VIJXJXLBSA-N
Compound name
(2S)-N-[(2S,3R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-phenylpropanoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

778.4741 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.48138 269.2
[M+Na]+ 801.46332 269.5
[M-H]- 777.46682 270.8
[M+NH4]+ 796.50792 271.3
[M+K]+ 817.43726 267.9
[M+H-H2O]+ 761.47136 243.8
[M+HCOO]- 823.47230 271.7
[M+CH3COO]- 837.48795 301.3
[M+Na-2H]- 799.44877 291.4
[M]+ 778.47355 306.6
[M]- 778.47465 306.6
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.