CID 57328241

Aeruginazole da1274

Structural Information

Molecular Formula
C60H70N14O12S3
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)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC5=CC=CC=C5)CC6=CC=CC=C6)CC(=O)N)CC7=CC=C(C=C7)O)CC(C)C
InChI
InChI=1S/C60H70N14O12S3/c1-5-33(4)51-60-73-45(31-89-60)57(86)69-41(20-32(2)3)58-72-44(30-88-58)56(85)68-39(23-36-16-18-37(75)19-17-36)54(83)70-42(24-46(61)76)59-71-43(29-87-59)52(81)65-27-49(79)63-25-47(77)62-26-48(78)64-28-50(80)66-38(21-34-12-8-6-9-13-34)53(82)67-40(55(84)74-51)22-35-14-10-7-11-15-35/h6-19,29-33,38-42,51,75H,5,20-28H2,1-4H3,(H2,61,76)(H,62,77)(H,63,79)(H,64,78)(H,65,81)(H,66,80)(H,67,82)(H,68,85)(H,69,86)(H,70,83)(H,74,84)/t33-,38-,39-,40-,41-,42+,51-/m0/s1
InChIKey
CPDCBBBFMXRHPP-IKUZVGDBSA-N
Compound name
2-[(4S,11S,14R,33S,36S,39S)-33,36-dibenzyl-39-[(2S)-butan-2-yl]-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

1274.4459 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1275.4532 255.3
[M+Na]+ 1297.4351 267.1
[M-H]- 1273.4386 246.2
[M+NH4]+ 1292.4797 256.0
[M+K]+ 1313.4091 247.3
[M+H-H2O]+ 1257.4432 227.5
[M+HCOO]- 1319.4441 256.8
[M+CH3COO]- 1333.4598 259.3
[M+Na-2H]- 1295.4206 247.5
[M]+ 1274.4454 282.6
[M]- 1274.4464 282.6
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.