CID 5480807

150592-14-6

Structural Information

Molecular Formula
C40H54N3O11P
SMILES
CC(C)[C@H]([C@H]([C@@H](C(CC1CCCCC1)NC(=O)[C@H](C(C)OP(=O)(O)O)NC(=O)COC2=CC=CC3=CC=CC=C32)O)O)C(=O)NC4[C@@H](CC5=CC=CC=C45)O
InChI
InChI=1S/C40H54N3O11P/c1-23(2)34(39(48)43-36-29-18-10-8-15-27(29)21-31(36)44)38(47)37(46)30(20-25-12-5-4-6-13-25)41-40(49)35(24(3)54-55(50,51)52)42-33(45)22-53-32-19-11-16-26-14-7-9-17-28(26)32/h7-11,14-19,23-25,30-31,34-38,44,46-47H,4-6,12-13,20-22H2,1-3H3,(H,41,49)(H,42,45)(H,43,48)(H2,50,51,52)/t24?,30?,31-,34-,35+,36?,37-,38-/m1/s1
InChIKey
VXFXUOYXFDVVKY-GEKCKTPHSA-N
Compound name
[(3S)-4-[[(3R,4R,5R)-1-cyclohexyl-3,4-dihydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-methylheptan-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

783.3496 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.35688 262.6
[M+Na]+ 806.33882 265.8
[M-H]- 782.34232 267.8
[M+NH4]+ 801.38342 266.3
[M+K]+ 822.31276 262.5
[M+H-H2O]+ 766.34686 240.7
[M+HCOO]- 828.34780 267.3
[M+CH3COO]- 842.36345 295.1
[M+Na-2H]- 804.32427 287.8
[M]+ 783.34905 293.0
[M]- 783.35015 293.0
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.