CID 57328240

Aeruginazole da1304

Structural Information

Molecular Formula
C61H72N14O13S3
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)CC(C)C
InChI
InChI=1S/C61H72N14O13S3/c1-5-33(4)51-61-74-46(31-91-61)58(88)70-41(20-32(2)3)59-73-45(30-90-59)57(87)69-39(23-36-16-18-37(77)19-17-36)55(85)71-42(24-47(62)78)60-72-44(29-89-60)53(83)64-25-48(79)63-26-49(80)67-43(28-76)52(82)65-27-50(81)66-38(21-34-12-8-6-9-13-34)54(84)68-40(56(86)75-51)22-35-14-10-7-11-15-35/h6-19,29-33,38-43,51,76-77H,5,20-28H2,1-4H3,(H2,62,78)(H,63,79)(H,64,83)(H,65,82)(H,66,81)(H,67,80)(H,68,84)(H,69,87)(H,70,88)(H,71,85)(H,75,86)/t33-,38-,39-,40-,41-,42+,43+,51-/m0/s1
InChIKey
SGUAOSQPZLNEKR-YLKOPLLXSA-N
Compound name
2-[(4S,11S,14R,27R,33S,36S,39S)-33,36-dibenzyl-39-[(2S)-butan-2-yl]-27-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-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

1304.4565 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1305.4638 259.5
[M+Na]+ 1327.4457 271.2
[M-H]- 1303.4492 250.5
[M+NH4]+ 1322.4903 260.2
[M+K]+ 1343.4197 251.5
[M+H-H2O]+ 1287.4538 232.0
[M+HCOO]- 1349.4547 260.8
[M+CH3COO]- 1363.4704 263.2
[M+Na-2H]- 1325.4312 252.2
[M]+ 1304.4560 286.1
[M]- 1304.4570 286.1
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

No patent data available for this compound.