CID 501770

Phch2ch2co-asn-(2s, 3s)-ahpba(ome)-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)C1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)CCC3=CC=CC=C3)OC
InChI
InChI=1S/C40H57N7O8/c1-6-25(4)34(39(53)45-33(24(2)3)36(42)50)46-38(52)30-18-13-21-47(30)40(54)35(55-5)28(22-27-16-11-8-12-17-27)44-37(51)29(23-31(41)48)43-32(49)20-19-26-14-9-7-10-15-26/h7-12,14-17,24-25,28-30,33-35H,6,13,18-23H2,1-5H3,(H2,41,48)(H2,42,50)(H,43,49)(H,44,51)(H,45,53)(H,46,52)/t25-,28+,29+,30?,33+,34+,35+/m1/s1
InChIKey
XLDTZFYJTJVLAP-GUKOMOFESA-N
Compound name
(2S)-N-[(2S,3S)-4-[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-methoxy-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

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.43418 273.9
[M+Na]+ 786.41612 274.6
[M-H]- 762.41962 279.2
[M+NH4]+ 781.46072 277.4
[M+K]+ 802.39006 270.4
[M+H-H2O]+ 746.42416 250.2
[M+HCOO]- 808.42510 277.8
[M+CH3COO]- 822.44075 307.3
[M+Na-2H]- 784.40157 306.1
[M]+ 763.42635 317.9
[M]- 763.42745 317.9
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.