CID 9767971

Patellamide b

Structural Information

Molecular Formula
C38H48N8O6S2
SMILES
CC[C@H](C)[C@H]1C2=N[C@@H]([C@H](O2)C)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@H](C4=N[C@@H]([C@H](O4)C)C(=O)N[C@@H](C5=NC(=CS5)C(=O)N1)C)CC(C)C)CC6=CC=CC=C6
InChI
InChI=1S/C38H48N8O6S2/c1-8-19(4)28-36-46-30(22(7)52-36)34(50)41-25(15-23-12-10-9-11-13-23)38-43-26(17-54-38)31(47)40-24(14-18(2)3)35-45-29(21(6)51-35)33(49)39-20(5)37-42-27(16-53-37)32(48)44-28/h9-13,16-22,24-25,28-30H,8,14-15H2,1-7H3,(H,39,49)(H,40,47)(H,41,50)(H,44,48)/t19-,20+,21+,22+,24-,25+,28-,29-,30-/m0/s1
InChIKey
FDAPKNJHIHKHDM-XGKKPBRYSA-N
Compound name
(4S,7R,8S,11R,18S,21R,22S,25R)-11-benzyl-4-[(2S)-butan-2-yl]-7,21,25-trimethyl-18-(2-methylpropyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octazapentacyclo[24.2.1.15,8.112,15.119,22]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

9
Patents

776.31384 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.32112 240.6
[M+Na]+ 799.30306 250.8
[M-H]- 775.30656 233.1
[M+NH4]+ 794.34766 242.0
[M+K]+ 815.27700 240.6
[M+H-H2O]+ 759.31110 220.9
[M+HCOO]- 821.31204 243.3
[M+CH3COO]- 835.32769 246.6
[M+Na-2H]- 797.28851 228.3
[M]+ 776.31329 260.6
[M]- 776.31439 260.6
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