CID 46901629

Aeruginazole a

Structural Information

Molecular Formula
C53H65N13O11S3
SMILES
CC(C)C[C@@H]1C2=NC(=CS2)C(=O)N[C@@H](C(=O)N[C@H](C3=NC(=CS3)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C4=NC(=CS4)C(=O)N1)C(C)C)CC5=CC=CC=C5)C(C)C)CC(=O)N)CC6=CC=C(C=C6)O
InChI
InChI=1S/C53H65N13O11S3/c1-26(2)16-34-51-63-37(24-79-51)48(75)58-32(18-30-12-14-31(67)15-13-30)46(73)61-35(19-39(54)68)52-62-36(23-78-52)45(72)57-21-41(70)55-20-40(69)56-22-42(71)65-43(27(3)4)50(77)59-33(17-29-10-8-7-9-11-29)47(74)66-44(28(5)6)53-64-38(25-80-53)49(76)60-34/h7-15,23-28,32-35,43-44,67H,16-22H2,1-6H3,(H2,54,68)(H,55,70)(H,56,69)(H,57,72)(H,58,75)(H,59,77)(H,60,76)(H,61,73)(H,65,71)(H,66,74)/t32-,33+,34-,35+,43+,44+/m1/s1
InChIKey
QHNWFWGAYHZBIR-DWEXPOFESA-N
Compound name
2-[(4R,11R,14S,30S,33S,36S)-33-benzyl-11-[(4-hydroxyphenyl)methyl]-4-(2-methylpropyl)-2,9,12,19,22,25,28,31,34-nonaoxo-30,36-di(propan-2-yl)-6,16,38-trithia-3,10,13,20,23,26,29,32,35,40,41,42-dodecazatetracyclo[35.2.1.15,8.115,18]dotetraconta-1(39),5(42),7,15(41),17,37(40)-hexaen-14-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1155.4088 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1156.4161 259.5
[M+Na]+ 1178.3980 270.4
[M-H]- 1154.4015 250.2
[M+NH4]+ 1173.4426 260.0
[M+K]+ 1194.3720 251.0
[M+H-H2O]+ 1138.4061 231.8
[M+HCOO]- 1200.4070 260.6
[M+CH3COO]- 1214.4227 263.2
[M+Na-2H]- 1176.3835 250.5
[M]+ 1155.4083 286.4
[M]- 1155.4093 286.4
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.