CID 101570140

Aeruginazole da1372

Structural Information

Molecular Formula
C61H70Cl2N14O13S3
SMILES
CC[C@H](C)[C@H]1C2=NC(=CS2)C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C(=O)N[C@H](C4=NC(=CS4)C(=O)NCC(=O)NCC(=O)N[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC5=CC=CC=C5)CC6=CC=CC=C6)CO)CC(=O)N)CC7=CC(=C(C(=C7)Cl)O)Cl)CC(C)C
InChI
InChI=1S/C61H70Cl2N14O13S3/c1-5-31(4)50-61-76-45(29-93-61)58(90)72-40(16-30(2)3)59-75-44(28-92-59)57(89)71-39(21-34-17-35(62)51(83)36(63)18-34)55(87)73-41(22-46(64)79)60-74-43(27-91-60)53(85)66-23-47(80)65-24-48(81)69-42(26-78)52(84)67-25-49(82)68-37(19-32-12-8-6-9-13-32)54(86)70-38(56(88)77-50)20-33-14-10-7-11-15-33/h6-15,17-18,27-31,37-42,50,78,83H,5,16,19-26H2,1-4H3,(H2,64,79)(H,65,80)(H,66,85)(H,67,84)(H,68,82)(H,69,81)(H,70,86)(H,71,89)(H,72,90)(H,73,87)(H,77,88)/t31-,37-,38-,39-,40-,41-,42+,50-/m0/s1
InChIKey
VAZQUMDXKHAKLY-WRIWZPACSA-N
Compound name
2-[(4S,11S,14S,27R,33S,36S,39S)-33,36-dibenzyl-39-[(2S)-butan-2-yl]-11-[(3,5-dichloro-4-hydroxyphenyl)methyl]-27-(hydroxymethyl)-4-(2-methylpropyl)-2,9,12,19,22,25,28,31,34,37-decaoxo-6,16,41-trithia-3,10,13,20,23,26,29,32,35,38,43,44,45-tridecazatetracyclo[38.2.1.15,8.115,18]pentatetraconta-1(42),5(45),7,15(44),17,40(43)-hexaen-14-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1372.3785 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1373.3858 244.4
[M+Na]+ 1395.3677 256.8
[M-H]- 1371.3712 236.4
[M+NH4]+ 1390.4123 245.8
[M+K]+ 1411.3417 236.9
[M+H-H2O]+ 1355.3758 218.9
[M+HCOO]- 1417.3767 246.7
[M+CH3COO]- 1431.3924 249.4
[M+Na-2H]- 1393.3532 240.7
[M]+ 1372.3780 271.1
[M]- 1372.3790 271.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.