CID 502128

Phch2ch2co-asn-(2s,3s)-ahpba-pro-meile-val-nh2

Structural Information

Molecular Formula
C40H57N7O8
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)CCC3=CC=CC=C3)O
InChI
InChI=1S/C40H57N7O8/c1-6-25(4)34(38(53)45-33(24(2)3)36(42)51)46(5)39(54)30-18-13-21-47(30)40(55)35(50)28(22-27-16-11-8-12-17-27)44-37(52)29(23-31(41)48)43-32(49)20-19-26-14-9-7-10-15-26/h7-12,14-17,24-25,28-30,33-35,50H,6,13,18-23H2,1-5H3,(H2,41,48)(H2,42,51)(H,43,49)(H,44,52)(H,45,53)/t25-,28-,29-,30-,33-,34-,35-/m0/s1
InChIKey
CRRODWJTSWNGKD-ZUJWCVCRSA-N
Compound name
(2S)-N-[(2S,3S)-4-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

763.4269 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.43418 274.5
[M+Na]+ 786.41612 275.0
[M-H]- 762.41962 280.5
[M+NH4]+ 781.46072 278.3
[M+K]+ 802.39006 270.6
[M+H-H2O]+ 746.42416 250.6
[M+HCOO]- 808.42510 278.6
[M+CH3COO]- 822.44075 307.9
[M+Na-2H]- 784.40157 307.4
[M]+ 763.42635 320.4
[M]- 763.42745 320.4
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.