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

1
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

patents stripe