CID 57328170

Aeruginazole da1497

Structural Information

Molecular Formula
C68H91N17O14S4
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C2=NC(=CS2)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@H](C4=NC(=CS4)C(=O)N[C@H](C(=O)NCC(=O)N5CCC[C@H]5C(=O)N[C@H](C6=NC(=CS6)C(=O)N[C@@H](C(=O)N[C@H](C7=NC(=CS7)C(=O)N1)C)CO)C(C)C)C(C)C)CC(C)C)CC8=CC=CC=C8)C
InChI
InChI=1S/C68H91N17O14S4/c1-11-36(8)54-64(99)72-37(9)55(90)69-25-49(87)74-41(24-39-17-13-12-14-18-39)67-78-43(29-101-67)56(91)70-26-50(88)84-21-15-19-47(84)61(96)75-40(23-33(2)3)66-79-46(31-102-66)59(94)81-52(34(4)5)63(98)71-27-51(89)85-22-16-20-48(85)62(97)82-53(35(6)7)68-80-44(32-103-68)58(93)76-42(28-86)57(92)73-38(10)65-77-45(30-100-65)60(95)83-54/h12-14,17-18,29-38,40-42,47-48,52-54,86H,11,15-16,19-28H2,1-10H3,(H,69,90)(H,70,91)(H,71,98)(H,72,99)(H,73,92)(H,74,87)(H,75,96)(H,76,93)(H,81,94)(H,82,97)(H,83,95)/t36-,37-,38-,40-,41-,42+,47-,48-,52-,53-,54-/m0/s1
InChIKey
KXADSWRPKUGJMS-JMJNBSKCSA-N
Compound name
(2S,5S,18S,24S,27S,34S,37R,44S,47S,56S)-18-benzyl-27-[(2S)-butan-2-yl]-37-(hydroxymethyl)-24,34-dimethyl-2-(2-methylpropyl)-44,56-di(propan-2-yl)-16,32,42,61-tetrathia-3,9,12,19,22,25,28,35,38,45,51,54,57,62,63,64,65-heptadecazaheptacyclo[57.2.1.114,17.130,33.140,43.05,9.047,51]pentahexaconta-1(62),14,17(65),30,33(64),40,43(63),59-octaene-4,10,13,20,23,26,29,36,39,46,52,55,58-tridecone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1497.5814 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1498.5887 242.7
[M+Na]+ 1520.5706 254.9
[M-H]- 1496.5741 234.9
[M+NH4]+ 1515.6152 244.2
[M+K]+ 1536.5446 240.6
[M+H-H2O]+ 1480.5787 222.7
[M+HCOO]- 1542.5796 245.1
[M+CH3COO]- 1556.5953 247.4
[M+Na-2H]- 1518.5561 231.6
[M]+ 1497.5809 265.5
[M]- 1497.5819 265.5
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.