CID 157454

Patellamide a

Structural Information

Molecular Formula
C35H50N8O6S2
SMILES
CC[C@H](C)[C@H]1C2=N[C@@H](CO2)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@@H](C)CC)C(C)C
InChI
InChI=1S/C35H50N8O6S2/c1-10-17(7)25-32-36-20(12-48-32)28(44)39-23(15(3)4)34-37-22(14-50-34)30(46)42-26(18(8)11-2)33-43-27(19(9)49-33)31(47)40-24(16(5)6)35-38-21(13-51-35)29(45)41-25/h13-20,23-27H,10-12H2,1-9H3,(H,39,44)(H,40,47)(H,41,45)(H,42,46)/t17-,18-,19+,20-,23+,24+,25-,26-,27-/m0/s1
InChIKey
ZGJIVWQOEHQWLW-SWTUTNCKSA-N
Compound name
(4S,7R,8S,11R,18S,22S,25R)-4,18-bis[(2S)-butan-2-yl]-7-methyl-11,25-di(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

14
References

40
Patents

742.32947 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.33675 237.3
[M+Na]+ 765.31869 245.7
[M-H]- 741.32219 229.8
[M+NH4]+ 760.36329 238.2
[M+K]+ 781.29263 236.1
[M+H-H2O]+ 725.32673 217.8
[M+HCOO]- 787.32767 239.6
[M+CH3COO]- 801.34332 243.0
[M+Na-2H]- 763.30414 225.6
[M]+ 742.32892 256.8
[M]- 742.33002 256.8
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