CID 501739

Phch2ch2co-gln-(2s, 3s)-ahpba-pro-ile-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)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)CCC3=CC=CC=C3)O
InChI
InChI=1S/C40H57N7O8/c1-5-25(4)34(39(54)45-33(24(2)3)36(42)51)46-38(53)30-17-12-22-47(30)40(55)35(50)29(23-27-15-10-7-11-16-27)44-37(52)28(19-20-31(41)48)43-32(49)21-18-26-13-8-6-9-14-26/h6-11,13-16,24-25,28-30,33-35,50H,5,12,17-23H2,1-4H3,(H2,41,48)(H2,42,51)(H,43,49)(H,44,52)(H,45,54)(H,46,53)/t25-,28+,29+,30+,33+,34+,35+/m1/s1
InChIKey
CWVIAJQFDNLMGD-GJDKDPSHSA-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]-2-(3-phenylpropanoylamino)pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

763.4269 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.43418 272.9
[M+Na]+ 786.41612 273.3
[M-H]- 762.41962 278.0
[M+NH4]+ 781.46072 276.3
[M+K]+ 802.39006 269.8
[M+H-H2O]+ 746.42416 249.0
[M+HCOO]- 808.42510 276.7
[M+CH3COO]- 822.44075 305.8
[M+Na-2H]- 784.40157 305.1
[M]+ 763.42635 316.4
[M]- 763.42745 316.4
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.