CID 5480806

146394-65-2

Structural Information

Molecular Formula
C43H62N5O10P
SMILES
CC[C@H](C)C(C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H](C[C@@H](C(CC2CCCCC2)NC(=O)[C@H](C(C)OP(=O)(O)O)NC(=O)COC3=CC=CC4=CC=CC=C43)O)C(C)C
InChI
InChI=1S/C43H62N5O10P/c1-6-28(4)39(42(52)45-25-32-19-12-13-22-44-32)48-41(51)34(27(2)3)24-36(49)35(23-30-15-8-7-9-16-30)46-43(53)40(29(5)58-59(54,55)56)47-38(50)26-57-37-21-14-18-31-17-10-11-20-33(31)37/h10-14,17-22,27-30,34-36,39-40,49H,6-9,15-16,23-26H2,1-5H3,(H,45,52)(H,46,53)(H,47,50)(H,48,51)(H2,54,55,56)/t28-,29?,34-,35?,36-,39?,40-/m0/s1
InChIKey
OPQWUZBMZPWETF-NYPWDDTMSA-N
Compound name
[(3S)-4-[[(3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]amino]-3-[(2-naphthalen-1-yloxyacetyl)amino]-4-oxobutan-2-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

839.4234 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.43068 272.5
[M+Na]+ 862.41262 274.5
[M-H]- 838.41612 276.7
[M+NH4]+ 857.45722 275.5
[M+K]+ 878.38656 265.0
[M+H-H2O]+ 822.42066 248.8
[M+HCOO]- 884.42160 276.2
[M+CH3COO]- 898.43725 310.0
[M+Na-2H]- 860.39807 301.8
[M]+ 839.42285 307.7
[M]- 839.42395 307.7
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.