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]+ 764.434176 274.5
[M+Na]+ 786.416118 275.0
[M-H]- 762.419624 280.5
[M+NH4]+ 781.460723 278.3
[M+K]+ 802.390058 270.6
[M+H-H2O]+ 746.424160 250.6
[M+HCOO]- 808.425101 278.6
[M+CH3COO]- 822.440751 307.9
[M+Na-2H]- 784.401566 307.4
[M]+ 763.42635142 320.4
[M]- 763.42744858 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.