CID 10350938

Patellin 6

Structural Information

Molecular Formula
C50H74N8O9S
SMILES
C[C@H]([C@H]1C(=O)N[C@H](C2=N[C@@H](CS2)C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N1)C(C)C)CC5=CC=CC=C5)[C@@H](C)OC(C)(C)C=C)C(C)C)OC(C)(C)C=C
InChI
InChI=1S/C50H74N8O9S/c1-13-49(9,10)66-30(7)39-44(62)51-33(26-32-20-16-15-17-21-32)47(64)57-24-18-22-35(57)42(60)54-38(29(5)6)48(65)58-25-19-23-36(58)43(61)56-40(31(8)67-50(11,12)14-2)45(63)53-37(28(3)4)46-52-34(27-68-46)41(59)55-39/h13-17,20-21,28-31,33-40H,1-2,18-19,22-27H2,3-12H3,(H,51,62)(H,53,63)(H,54,60)(H,55,59)(H,56,61)/t30-,31-,33+,34+,35+,36+,37+,38+,39+,40+/m1/s1
InChIKey
YDNNIZIPQWRRKH-OUJDMZAPSA-N
Compound name
(2S,5S,8S,14S,17S,23S,26S,29R)-23-benzyl-5,26-bis[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-2,14-di(propan-2-yl)-31-thia-3,6,12,15,21,24,27,32-octazatetracyclo[27.2.1.08,12.017,21]dotriacont-1(32)-ene-4,7,13,16,22,25,28-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

962.52997 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 963.53725 289.8
[M+Na]+ 985.51919 296.4
[M-H]- 961.52269 281.0
[M+NH4]+ 980.56379 288.2
[M+K]+ 1001.4931 277.8
[M+H-H2O]+ 945.52723 260.0
[M+HCOO]- 1007.5282 288.6
[M+CH3COO]- 1021.5438 291.0
[M+Na-2H]- 983.50464 279.6
[M]+ 962.52942 300.8
[M]- 962.53052 300.8
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

patents stripe