CID 15780825

Patellin-3

Structural Information

Molecular Formula
C48H78N8O9S
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)CC(C)C)[C@@H](C)OC(C)(C)C=C)CC(C)C)OC(C)(C)C=C
InChI
InChI=1S/C48H78N8O9S/c1-15-47(11,12)64-29(9)37-43(61)50-32(24-27(5)6)45(62)55-21-17-19-34(55)40(58)52-36(28(7)8)46(63)56-22-18-20-35(56)41(59)54-38(30(10)65-48(13,14)16-2)42(60)49-31(23-26(3)4)44-51-33(25-66-44)39(57)53-37/h15-16,26-38H,1-2,17-25H2,3-14H3,(H,49,60)(H,50,61)(H,52,58)(H,53,57)(H,54,59)/t29-,30-,31+,32+,33+,34+,35+,36+,37+,38+/m1/s1
InChIKey
FOCOTNVJSJLTEU-LYJDWRRBSA-N
Compound name
(2S,5S,8S,14S,17S,23S,26S,29R)-5,26-bis[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-2,23-bis(2-methylpropyl)-14-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

942.5612 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.56848 291.1
[M+Na]+ 965.55042 296.2
[M-H]- 941.55392 282.0
[M+NH4]+ 960.59502 288.9
[M+K]+ 981.52436 277.9
[M+H-H2O]+ 925.55846 262.1
[M+HCOO]- 987.55940 289.3
[M+CH3COO]- 1001.5751 291.7
[M+Na-2H]- 963.53587 281.3
[M]+ 942.56065 299.5
[M]- 942.56175 299.5
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.