CID 16067307

Pleofungin d

Structural Information

Molecular Formula
C54H96N8O14
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)CO)CC(C)C)C
InChI
InChI=1S/C54H96N8O14/c1-21-32(13)40(55-17)47(66)59-42-35(16)74-52(71)38(24-28(5)6)61(19)49(68)34(15)56-48(67)43(30(9)10)62(20)50(69)36(26-63)57-45(64)37(23-27(3)4)60(18)51(70)41(33(14)22-2)58-46(65)39(25-29(7)8)75-54(73)44(31(11)12)76-53(42)72/h27-44,55,63H,21-26H2,1-20H3,(H,56,67)(H,57,64)(H,58,65)(H,59,66)/t32-,33-,34-,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
InChIKey
GXFBCGGMHKXYFU-JSMYWGPYSA-N
Compound name
(2S,3S)-N-[(2S,5S,8S,11S,14S,17S,20S,23S,26R,27S)-8-[(2S)-butan-2-yl]-14-(hydroxymethyl)-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

1080.7046 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1081.7119 331.9
[M+Na]+ 1103.6938 330.2
[M-H]- 1079.6973 326.9
[M+NH4]+ 1098.7384 329.0
[M+K]+ 1119.6678 304.9
[M+H-H2O]+ 1063.7019 307.0
[M+HCOO]- 1125.7028 328.6
[M+CH3COO]- 1139.7185 330.2
[M+Na-2H]- 1101.6793 350.5
[M]+ 1080.7041 344.9
[M]- 1080.7051 344.9
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.