CID 501756

Phch2-o-co-val-(2r, 3s)-ahpba-phe-val-nh-ibu

Structural Information

Molecular Formula
C41H55N5O7
SMILES
CC(C)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C41H55N5O7/c1-26(2)24-42-38(49)34(27(3)4)45-37(48)33(23-30-18-12-8-13-19-30)44-40(51)36(47)32(22-29-16-10-7-11-17-29)43-39(50)35(28(5)6)46-41(52)53-25-31-20-14-9-15-21-31/h7-21,26-28,32-36,47H,22-25H2,1-6H3,(H,42,49)(H,43,50)(H,44,51)(H,45,48)(H,46,52)/t32-,33-,34-,35-,36+/m0/s1
InChIKey
RVPZSDHWWGLBTO-CPDVWBMRSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2S)-1-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

729.41016 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.41744 275.1
[M+Na]+ 752.39938 262.8
[M-H]- 728.40288 278.7
[M+NH4]+ 747.44398 256.9
[M+K]+ 768.37332 266.8
[M+H-H2O]+ 712.40742 263.3
[M+HCOO]- 774.40836 228.4
[M+CH3COO]- 788.42401 297.0
[M+Na-2H]- 750.38483 304.1
[M]+ 729.40961 316.7
[M]- 729.41071 316.7
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.