CID 15780827

Patellin-5

Structural Information

Molecular Formula
C49H72N8O9S
SMILES
C[C@H]([C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C4=N[C@@H](CS4)C(=O)N1)CC5=CC=CC=C5)COC(C)(C)C=C)C(C)C)C(C)C)OC(C)(C)C=C
InChI
InChI=1S/C49H72N8O9S/c1-12-48(8,9)65-26-33-40(58)50-32(25-31-19-15-14-16-20-31)45-52-34(27-67-45)41(59)55-39(30(7)66-49(10,11)13-2)44(62)54-38(29(5)6)47(64)57-24-18-22-36(57)43(61)53-37(28(3)4)46(63)56-23-17-21-35(56)42(60)51-33/h12-16,19-20,28-30,32-39H,1-2,17-18,21-27H2,3-11H3,(H,50,58)(H,51,60)(H,53,61)(H,54,62)(H,55,59)/t30-,32+,33+,34+,35+,36+,37+,38+,39+/m1/s1
InChIKey
WZIREJOXXYJFCS-HQVOSAFNSA-N
Compound name
(2S,5S,8S,14S,17S,23S,26S,29R)-2-benzyl-26-[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-5-(2-methylbut-3-en-2-yloxymethyl)-14,23-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

948.5143 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.52158 288.4
[M+Na]+ 971.50352 295.1
[M-H]- 947.50702 278.9
[M+NH4]+ 966.54812 286.6
[M+K]+ 987.47746 276.9
[M+H-H2O]+ 931.51156 258.8
[M+HCOO]- 993.51250 287.1
[M+CH3COO]- 1007.5282 289.5
[M+Na-2H]- 969.48897 277.0
[M]+ 948.51375 297.4
[M]- 948.51485 297.4
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.