CID 5480673

2-(phsmeo)phco-cha.psi.[ch(oh)ch(oh)]val-ile-ambi

Structural Information

Molecular Formula
C43H57N5O6S
SMILES
CCC(C)[C@@H](C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)[C@@H]([C@H]([C@@H]([C@H](CC3CCCCC3)NC(=O)C4=CC=CC=C4OCSC5=CC=CC=C5)O)O)C(C)C
InChI
InChI=1S/C43H57N5O6S/c1-5-28(4)38(43(53)44-25-36-45-32-21-13-14-22-33(32)46-36)48-42(52)37(27(2)3)40(50)39(49)34(24-29-16-8-6-9-17-29)47-41(51)31-20-12-15-23-35(31)54-26-55-30-18-10-7-11-19-30/h7,10-15,18-23,27-29,34,37-40,49-50H,5-6,8-9,16-17,24-26H2,1-4H3,(H,44,53)(H,45,46)(H,47,51)(H,48,52)/t28?,34-,37+,38-,39+,40+/m0/s1
InChIKey
PAVAGVFYMGJVQT-WYSUIDOMSA-N
Compound name
N-[(2S,3R,4R,5R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(phenylsulfanylmethoxy)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

771.40295 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.41023 264.3
[M+Na]+ 794.39217 252.6
[M-H]- 770.39567 266.9
[M+NH4]+ 789.43677 254.7
[M+K]+ 810.36611 251.9
[M+H-H2O]+ 754.40021 254.5
[M+HCOO]- 816.40115 262.4
[M+CH3COO]- 830.41680 291.8
[M+Na-2H]- 792.37762 256.1
[M]+ 771.40240 262.3
[M]- 771.40350 262.3
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

No patent data available for this compound.