CID 5480805

146394-70-9

Structural Information

Molecular Formula
C42H60N5O10P
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](COP(=O)(O)O)NC(=O)COC3=CC=CC4=CC=CC=C43)O)C(C)C
InChI
InChI=1S/C42H60N5O10P/c1-5-28(4)39(42(52)44-24-31-18-11-12-21-43-31)47-40(50)33(27(2)3)23-36(48)34(22-29-14-7-6-8-15-29)46-41(51)35(25-57-58(53,54)55)45-38(49)26-56-37-20-13-17-30-16-9-10-19-32(30)37/h9-13,16-21,27-29,33-36,39,48H,5-8,14-15,22-26H2,1-4H3,(H,44,52)(H,45,49)(H,46,51)(H,47,50)(H2,53,54,55)/t28-,33-,34?,35-,36-,39?/m0/s1
InChIKey
NTAFCTUYSOWFNM-JKTGEDSGSA-N
Compound name
[(2S)-3-[[(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]-2-[(2-naphthalen-1-yloxyacetyl)amino]-3-oxopropyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

825.4078 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.41508 269.9
[M+Na]+ 848.39702 272.0
[M-H]- 824.40052 273.3
[M+NH4]+ 843.44162 272.6
[M+K]+ 864.37096 262.9
[M+H-H2O]+ 808.40506 246.4
[M+HCOO]- 870.40600 273.5
[M+CH3COO]- 884.42165 306.9
[M+Na-2H]- 846.38247 298.2
[M]+ 825.40725 303.1
[M]- 825.40835 303.1
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.