CID 467062

Bis(2-pyac-val-phe-psi-(choh))

Structural Information

Molecular Formula
C42H52N6O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)CC3=CC=CC=N3)O)O)NC(=O)CC4=CC=CC=N4
InChI
InChI=1S/C42H52N6O6/c1-27(2)37(47-35(49)25-31-19-11-13-21-43-31)41(53)45-33(23-29-15-7-5-8-16-29)39(51)40(52)34(24-30-17-9-6-10-18-30)46-42(54)38(28(3)4)48-36(50)26-32-20-12-14-22-44-32/h5-22,27-28,33-34,37-40,51-52H,23-26H2,1-4H3,(H,45,53)(H,46,54)(H,47,49)(H,48,50)/t33-,34-,37-,38-,39+,40+/m0/s1
InChIKey
ZWBRQYSXZUTBRN-PVDPUWTDSA-N
Compound name
(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[(2-pyridin-2-ylacetyl)amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[(2-pyridin-2-ylacetyl)amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

736.39484 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.40212 262.9
[M+Na]+ 759.38406 251.0
[M-H]- 735.38756 266.4
[M+NH4]+ 754.42866 251.3
[M+K]+ 775.35800 252.2
[M+H-H2O]+ 719.39210 250.0
[M+HCOO]- 781.39304 269.1
[M+CH3COO]- 795.40869 292.5
[M+Na-2H]- 757.36951 289.4
[M]+ 736.39429 259.3
[M]- 736.39539 259.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe