CID 462263

Peptide 7172

Structural Information

Molecular Formula
C80H127N6O16P
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CC2=CC=CC3=CC=CC=C32)C(=O)N4CCC(CC4)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C80H127N6O16P/c1-7-9-11-13-15-17-19-21-23-25-27-29-34-45-73(89)98-58-66(101-74(90)46-35-30-28-26-24-22-20-18-16-14-12-10-8-2)59-100-103(96,97)99-54-51-82-71(87)47-48-72(88)83-68(56-62-39-32-31-33-40-62)77(92)84-69(57-65-43-38-42-63-41-36-37-44-67(63)65)79(94)86-52-49-64(50-53-86)80(95)102-70(55-60(3)4)78(93)85-75(61(5)6)76(81)91/h31-33,36-44,60-61,64,66,68-70,75H,7-30,34-35,45-59H2,1-6H3,(H2,81,91)(H,82,87)(H,83,88)(H,84,92)(H,85,93)(H,96,97)/t66?,68-,69-,70+,75+/m1/s1
InChIKey
OYVFOBHYQBAHFL-VNUODVNLSA-N
Compound name
[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] 1-[(2R)-2-[[(2R)-2-[[4-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]piperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1458.9047 Da
Monoisotopic Mass

17.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1459.9120 378.3
[M+Na]+ 1481.8939 376.2
[M-H]- 1457.8974 385.7
[M+NH4]+ 1476.9385 379.6
[M+K]+ 1497.8679 362.4
[M+H-H2O]+ 1441.9020 351.2
[M+HCOO]- 1503.9029 377.9
[M+CH3COO]- 1517.9186 378.1
[M+Na-2H]- 1479.8794 413.4
[M]+ 1458.9042 408.4
[M]- 1458.9052 408.4
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.