CID 452448

N,n-bis(acetylvalval)-2,4-diamino-1,5-diphenyl-3-pentanol

Structural Information

Molecular Formula
C41H62N6O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C)O)NC(=O)C
InChI
InChI=1S/C41H62N6O7/c1-23(2)33(42-27(9)48)40(53)46-35(25(5)6)38(51)44-31(21-29-17-13-11-14-18-29)37(50)32(22-30-19-15-12-16-20-30)45-39(52)36(26(7)8)47-41(54)34(24(3)4)43-28(10)49/h11-20,23-26,31-37,50H,21-22H2,1-10H3,(H,42,48)(H,43,49)(H,44,51)(H,45,52)(H,46,53)(H,47,54)/t31-,32-,33-,34-,35-,36-/m0/s1
InChIKey
RDUQYQJWVCWCHW-NGTAMTFRSA-N
Compound name
(2S)-2-acetamido-N-[(2S)-1-[[(2S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

750.468 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.47528 276.5
[M+Na]+ 773.45722 277.5
[M-H]- 749.46072 284.6
[M+NH4]+ 768.50182 281.1
[M+K]+ 789.43116 268.9
[M+H-H2O]+ 733.46526 253.7
[M+HCOO]- 795.46620 281.5
[M+CH3COO]- 809.48185 307.3
[M+Na-2H]- 771.44267 316.2
[M]+ 750.46745 328.2
[M]- 750.46855 328.2
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.