CID 168010258

Patellin 4

Structural Information

Molecular Formula
C47H76N8O9S
SMILES
C[C@H]([C@H]1C(=O)NC(C2=NC(CS2)C(=O)N[C@H](C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N4CCCC4C(=O)N1)C(C)C)CC(C)C)[C@@H](C)OC(C)(C)C=C)C(C)C)OC(C)(C)C=C
InChI
InChI=1S/C47H76N8O9S/c1-15-46(11,12)63-28(9)36-41(59)48-30(23-25(3)4)44(61)54-21-17-19-32(54)39(57)51-35(27(7)8)45(62)55-22-18-20-33(55)40(58)53-37(29(10)64-47(13,14)16-2)42(60)50-34(26(5)6)43-49-31(24-65-43)38(56)52-36/h15-16,25-37H,1-2,17-24H2,3-14H3,(H,48,59)(H,50,60)(H,51,57)(H,52,56)(H,53,58)/t28-,29-,30?,31?,32?,33?,34?,35?,36+,37+/m1/s1
InChIKey
DAWDGQIAMZWWEL-ZDUWFZFDSA-N
Compound name
(5S,26S)-5,26-bis[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-23-(2-methylpropyl)-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

0
References

0
Patents

928.5456 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.55288 288.5
[M+Na]+ 951.53482 293.6
[M-H]- 927.53832 279.4
[M+NH4]+ 946.57942 286.3
[M+K]+ 967.50876 275.4
[M+H-H2O]+ 911.54286 259.6
[M+HCOO]- 973.54380 286.8
[M+CH3COO]- 987.55945 289.2
[M+Na-2H]- 949.52027 278.6
[M]+ 928.54505 296.9
[M]- 928.54615 296.9
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.