CID 101570139

Aeruginazole da1338

Structural Information

Molecular Formula
C61H71ClN14O13S3
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)O)Cl)CC(C)C
InChI
InChI=1S/C61H71ClN14O13S3/c1-5-32(4)51-61-75-45(30-92-61)58(89)71-40(18-31(2)3)59-74-44(29-91-59)57(88)70-39(22-35-16-17-46(78)36(62)19-35)55(86)72-41(23-47(63)79)60-73-43(28-90-60)53(84)65-24-48(80)64-25-49(81)68-42(27-77)52(83)66-26-50(82)67-37(20-33-12-8-6-9-13-33)54(85)69-38(56(87)76-51)21-34-14-10-7-11-15-34/h6-17,19,28-32,37-42,51,77-78H,5,18,20-27H2,1-4H3,(H2,63,79)(H,64,80)(H,65,84)(H,66,83)(H,67,82)(H,68,81)(H,69,85)(H,70,88)(H,71,89)(H,72,86)(H,76,87)/t32-,37-,38-,39-,40-,41-,42+,51-/m0/s1
InChIKey
SEMRDIVESIZIKD-BYRVRUPISA-N
Compound name
2-[(4S,11S,14S,27R,33S,36S,39S)-33,36-dibenzyl-39-[(2S)-butan-2-yl]-11-[(3-chloro-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

1338.4176 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1339.4249 251.4
[M+Na]+ 1361.4068 263.6
[M-H]- 1337.4103 242.9
[M+NH4]+ 1356.4514 252.5
[M+K]+ 1377.3808 243.6
[M+H-H2O]+ 1321.4149 224.8
[M+HCOO]- 1383.4158 253.3
[M+CH3COO]- 1397.4315 255.9
[M+Na-2H]- 1359.3923 245.9
[M]+ 1338.4171 278.3
[M]- 1338.4181 278.3
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.