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 327.8
[M+Na]+ 1103.6938 331.0
[M+NH4]+ 1098.7384 331.0
[M+K]+ 1119.6678 330.4
[M-H]- 1079.6973 325.7
[M+Na-2H]- 1101.6793 348.4
[M]+ 1080.7041 330.2
[M]- 1080.7051 330.2
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.