CID 16067281

Pleofungin a

Structural Information

Molecular Formula
C55H98N8O14
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)NC)C)CC(C)C)C)C)C(C)C)C)[C@@H](C)O)CC(C)C)C
InChI
InChI=1S/C55H98N8O14/c1-22-32(13)40(56-18)48(67)60-43-36(17)75-53(72)38(25-28(5)6)62(20)50(69)34(15)57-49(68)44(30(9)10)63(21)52(71)42(35(16)64)59-46(65)37(24-27(3)4)61(19)51(70)41(33(14)23-2)58-47(66)39(26-29(7)8)76-55(74)45(31(11)12)77-54(43)73/h27-45,56,64H,22-26H2,1-21H3,(H,57,68)(H,58,66)(H,59,65)(H,60,67)/t32-,33-,34-,35+,36+,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
InChIKey
BHLZAVHBILJGRP-XKEFQTPGSA-N
Compound name
(2S,3S)-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-methyl-2-(methylamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1094.7202 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1095.7275 334.9
[M+Na]+ 1117.7094 333.1
[M-H]- 1093.7129 330.8
[M+NH4]+ 1112.7540 332.2
[M+K]+ 1133.6834 307.6
[M+H-H2O]+ 1077.7175 309.8
[M+HCOO]- 1139.7184 331.8
[M+CH3COO]- 1153.7341 333.2
[M+Na-2H]- 1115.6949 354.3
[M]+ 1094.7197 349.6
[M]- 1094.7207 349.6
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.