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 336.4
[M+Na]+ 1159.7200 340.3
[M+NH4]+ 1154.7646 340.5
[M+K]+ 1175.6940 339.4
[M-H]- 1135.7235 335.6
[M+Na-2H]- 1157.7055 359.2
[M]+ 1136.7303 339.8
[M]- 1136.7313 339.8
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.