CID 9767970

Patellamide c

Structural Information

Molecular Formula
C37H46N8O6S2
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)C(C)C)CC6=CC=CC=C6
InChI
InChI=1S/C37H46N8O6S2/c1-8-18(4)27-35-45-29(21(7)51-35)33(49)39-23(14-22-12-10-9-11-13-22)37-41-25(16-53-37)30(46)42-26(17(2)3)34-44-28(20(6)50-34)32(48)38-19(5)36-40-24(15-52-36)31(47)43-27/h9-13,15-21,23,26-29H,8,14H2,1-7H3,(H,38,48)(H,39,49)(H,42,46)(H,43,47)/t18-,19+,20+,21+,23+,26-,27-,28-,29-/m0/s1
InChIKey
CFXBLGFMQUFLKS-FUEDQDKVSA-N
Compound name
(4S,7R,8S,11R,18S,21R,22S,25R)-11-benzyl-4-[(2S)-butan-2-yl]-7,21,25-trimethyl-18-propan-2-yl-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

7
References

25
Patents

762.29816 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.30544 238.2
[M+Na]+ 785.28738 248.3
[M-H]- 761.29088 230.7
[M+NH4]+ 780.33198 239.5
[M+K]+ 801.26132 238.2
[M+H-H2O]+ 745.29542 218.5
[M+HCOO]- 807.29636 240.9
[M+CH3COO]- 821.31201 244.3
[M+Na-2H]- 783.27283 225.7
[M]+ 762.29761 258.1
[M]- 762.29871 258.1
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