CID 16067282

Pleofungin b

Structural Information

Molecular Formula
C57H100N8O15
SMILES
CC[C@H](C)[C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O[C@@H]([C@@H](C(=O)O[C@H](C(=O)O[C@H](C(=O)N1)CC(C)C)C(C)C)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)C)C)CC(C)C)C)C)C(C)C)C)[C@@H](C)O)CC(C)C)C
InChI
InChI=1S/C57H100N8O15/c1-23-33(13)42-53(73)63(20)39(25-28(3)4)48(68)60-43(36(16)66)54(74)65(22)45(31(9)10)50(70)58-35(15)52(72)64(21)40(26-29(5)6)55(75)78-37(17)44(61-51(71)46(34(14)24-2)62(19)38(18)67)56(76)80-47(32(11)12)57(77)79-41(27-30(7)8)49(69)59-42/h28-37,39-47,66H,23-27H2,1-22H3,(H,58,70)(H,59,69)(H,60,68)(H,61,71)/t33-,34-,35-,36+,37+,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
InChIKey
KDYAIJKSHVNOPY-JJEVNUORSA-N
Compound name
(2S,3S)-2-[acetyl(methyl)amino]-N-[(2S,5S,8S,11S,14S,17S,20S,23S,26R,27S)-8-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-10,16,20,22,26-pentamethyl-5,11,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-2,17-di(propan-2-yl)-1,4,25-trioxa-7,10,13,16,19,22-hexazacyclooctacos-27-yl]-3-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1136.7308 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1137.7381 340.2
[M+Na]+ 1159.7200 337.7
[M-H]- 1135.7235 338.1
[M+NH4]+ 1154.7646 337.8
[M+K]+ 1175.6940 311.5
[M+H-H2O]+ 1119.7281 314.9
[M+HCOO]- 1181.7290 337.2
[M+CH3COO]- 1195.7447 338.5
[M+Na-2H]- 1157.7055 360.9
[M]+ 1136.7303 357.2
[M]- 1136.7313 357.2
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.