CID 501761

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

Structural Information

Molecular Formula
C39H62N6O9S
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](CS(=O)(=O)C)NC(=O)CCC3=CC=CC=C3)O
InChI
InChI=1S/C39H62N6O9S/c1-6-25(4)33(38(51)43-32(24(2)3)35(40)48)44-37(50)30-18-13-21-45(30)39(52)34(47)28(22-27-16-11-8-12-17-27)42-36(49)29(23-55(5,53)54)41-31(46)20-19-26-14-9-7-10-15-26/h7,9-10,14-15,24-25,27-30,32-34,47H,6,8,11-13,16-23H2,1-5H3,(H2,40,48)(H,41,46)(H,42,49)(H,43,51)(H,44,50)/t25-,28+,29+,30+,32+,33+,34+/m1/s1
InChIKey
YCPSELPSMXQAKP-UYCHLWRSSA-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-[[(2R)-3-methylsulfonyl-2-(3-phenylpropanoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

790.4299 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.43718 265.9
[M+Na]+ 813.41912 267.3
[M-H]- 789.42262 270.6
[M+NH4]+ 808.46372 269.4
[M+K]+ 829.39306 262.1
[M+H-H2O]+ 773.42716 243.4
[M+HCOO]- 835.42810 270.0
[M+CH3COO]- 849.44375 303.5
[M+Na-2H]- 811.40457 296.8
[M]+ 790.42935 306.4
[M]- 790.43045 306.4
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.