CID 16067306

Pleofungin c

Structural Information

Molecular Formula
C54H96N8O14
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@H]1[C@H](OC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](OC(=O)[C@@H](OC1=O)C(C)C)CC(C)C)C(C)C)C)CC(C)C)[C@@H](C)O)C)C(C)C)C)C)CC(C)C)C)NC
InChI
InChI=1S/C54H96N8O14/c1-22-32(14)40(55-18)47(66)59-42-35(17)74-52(71)37(24-27(4)5)61(20)49(68)33(15)56-48(67)43(30(10)11)62(21)51(70)41(34(16)63)58-45(64)36(23-26(2)3)60(19)50(69)39(29(8)9)57-46(65)38(25-28(6)7)75-54(73)44(31(12)13)76-53(42)72/h26-44,55,63H,22-25H2,1-21H3,(H,56,67)(H,57,65)(H,58,64)(H,59,66)/t32-,33-,34+,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
InChIKey
JLJBIBLPLBFDGE-NJNKWCJISA-N
Compound name
(2S,3S)-N-[(2S,5S,8S,11S,14S,17S,20S,23S,26R,27S)-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-2,8,17-tri(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

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1081.7119 332.7
[M+Na]+ 1103.6938 330.8
[M-H]- 1079.6973 328.5
[M+NH4]+ 1098.7384 329.9
[M+K]+ 1119.6678 305.4
[M+H-H2O]+ 1063.7019 307.6
[M+HCOO]- 1125.7028 329.5
[M+CH3COO]- 1139.7185 331.1
[M+Na-2H]- 1101.6793 351.9
[M]+ 1080.7041 347.4
[M]- 1080.7051 347.4
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.