CID 3011032

Schembl7270066

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=CN=CC=C3)O)O)NC(=O)CC4=CN=CC=C4
InChI
InChI=1S/C42H52N6O6/c1-27(2)37(47-35(49)23-31-17-11-19-43-25-31)41(53)45-33(21-29-13-7-5-8-14-29)39(51)40(52)34(22-30-15-9-6-10-16-30)46-42(54)38(28(3)4)48-36(50)24-32-18-12-20-44-26-32/h5-20,25-28,33-34,37-40,51-52H,21-24H2,1-4H3,(H,45,53)(H,46,54)(H,47,49)(H,48,50)/t33-,34-,37-,38-,39+,40+/m0/s1
InChIKey
BORBLJWSPMYCBJ-PVDPUWTDSA-N
Compound name
(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[(2-pyridin-3-ylacetyl)amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[(2-pyridin-3-ylacetyl)amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

736.39484 Da
Monoisotopic Mass

4.1
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.