CID 9941638

Jnj-27548547

Structural Information

Molecular Formula
C62H98N4O11S2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(CSSC1=CC=C(C=C1)COC(=O)N2[C@@H]3[C@H]2[C@@]4([C@@H](C5=C(N4C3)C(=O)C(=C(C5=O)N)C)COC(=O)N)OC)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C62H98N4O11S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-52(67)74-43-48(77-53(68)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)45-78-79-49-39-37-47(38-40-49)42-76-61(72)66-51-41-65-56-54(58(70)55(63)46(3)57(56)69)50(44-75-60(64)71)62(65,73-4)59(51)66/h37-40,48,50-51,59H,5-36,41-45,63H2,1-4H3,(H2,64,71)/t48?,50-,51+,59+,62-,66?/m1/s1
InChIKey
LIHIIWJRSSLKKX-YCTALCSSSA-N
Compound name
[4-[2,3-di(octadecanoyloxy)propyldisulfanyl]phenyl]methyl (4S,6S,7R,8S)-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-diene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

1138.6674 Da
Monoisotopic Mass

18.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1139.6747 305.5
[M+Na]+ 1161.6566 315.9
[M-H]- 1137.6601 306.7
[M+NH4]+ 1156.7012 309.6
[M+K]+ 1177.6306 303.8
[M+H-H2O]+ 1121.6647 288.3
[M+HCOO]- 1183.6656 309.7
[M+CH3COO]- 1197.6813 348.3
[M+Na-2H]- 1159.6421 323.6
[M]+ 1138.6669 331.9
[M]- 1138.6679 331.9
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