CID 145915290

1662688-20-1

Structural Information

Molecular Formula
C64H101N5O16
SMILES
CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)C(=O)OC(C)(C)C
InChI
InChI=1S/C64H101N5O16/c1-63(2,3)84-59(74)33-20-18-16-14-12-10-8-7-9-11-13-15-17-19-32-56(71)68-54(61(77)85-64(4,5)6)34-35-55(70)66-37-39-79-41-44-82-47-58(73)67-38-40-80-42-43-81-46-57(72)65-36-26-25-31-53(60(75)76)69-62(78)83-45-52-50-29-23-21-27-48(50)49-28-22-24-30-51(49)52/h21-24,27-30,52-54H,7-20,25-26,31-47H2,1-6H3,(H,65,72)(H,66,70)(H,67,73)(H,68,71)(H,69,78)(H,75,76)/t53-,54-/m0/s1
InChIKey
COTQASXXEXJBOM-PJYGOTMFSA-N
Compound name
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

1195.7244 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1196.7317 333.1
[M+Na]+ 1218.7136 332.8
[M-H]- 1194.7171 337.3
[M+NH4]+ 1213.7582 334.7
[M+K]+ 1234.6876 325.1
[M+H-H2O]+ 1178.7217 310.9
[M+HCOO]- 1240.7226 334.1
[M+CH3COO]- 1254.7383 364.7
[M+Na-2H]- 1216.6991 362.9
[M]+ 1195.7239 357.9
[M]- 1195.7249 357.9
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

patents stripe