CID 462265

159440-09-2

Structural Information

Molecular Formula
C81H130N5O16P
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)OC(=O)C1CCN(CC1)C(=O)[C@@H](CC2=CC3=CC=CC=C3C=C2)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)OCC(C)C)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C81H130N5O16P/c1-9-11-13-15-17-19-21-23-25-27-29-31-36-44-73(87)97-59-69(101-74(88)45-37-32-30-28-26-24-22-20-18-16-14-12-10-2)60-100-103(95,96)99-53-50-82-78(91)75(63(7)8)85-77(90)72(54-61(3)4)102-80(93)67-48-51-86(52-49-67)79(92)71(57-65-46-47-66-42-38-39-43-68(66)55-65)83-76(89)70(56-64-40-34-33-35-41-64)84-81(94)98-58-62(5)6/h33-35,38-43,46-47,55,61-63,67,69-72,75H,9-32,36-37,44-45,48-54,56-60H2,1-8H3,(H,82,91)(H,83,89)(H,84,94)(H,85,90)(H,95,96)/t69?,70-,71+,72-,75-/m0/s1
InChIKey
HVHBGVRONQVPKL-MRMGIAJKSA-N
Compound name
[(2S)-1-[[(2S)-1-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] 1-[(2R)-2-[[(2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]piperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1459.925 Da
Monoisotopic Mass

20.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1460.9323 377.8
[M+Na]+ 1482.9142 376.6
[M-H]- 1458.9177 385.5
[M+NH4]+ 1477.9588 379.4
[M+K]+ 1498.8882 361.0
[M+H-H2O]+ 1442.9223 351.2
[M+HCOO]- 1504.9232 377.9
[M+CH3COO]- 1518.9389 396.8
[M+Na-2H]- 1480.8997 411.6
[M]+ 1459.9245 408.8
[M]- 1459.9255 408.8
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.