CID 155802386

Planktopeptin bl1125

Structural Information

Molecular Formula
C54H79N9O17
SMILES
CC[C@H](C)[C@H]1C(=O)O[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)C(C(=O)N([C@H](C(=O)N1)CC3=CC=C(C=C3)OC)C)[C@H](C)O)O)CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](CCC4=CC=C(C=C4)O)NC(=O)[C@H](CO)O)C
InChI
InChI=1S/C54H79N9O17/c1-9-28(4)43-54(78)80-30(6)44(61-47(71)36(20-22-41(55)68)56-46(70)35(57-50(74)40(67)26-64)19-14-31-10-15-33(66)16-11-31)51(75)59-38(24-27(2)3)48(72)58-37-21-23-42(69)63(52(37)76)45(29(5)65)53(77)62(7)39(49(73)60-43)25-32-12-17-34(79-8)18-13-32/h10-13,15-18,27-30,35-40,42-45,64-67,69H,9,14,19-26H2,1-8H3,(H2,55,68)(H,56,70)(H,57,74)(H,58,72)(H,59,75)(H,60,73)(H,61,71)/t28-,29-,30-,35+,36-,37-,38-,39-,40-,42+,43-,44-,45?/m0/s1
InChIKey
WABVJCPIKZSXJF-POZIDFPQSA-N
Compound name
(2S)-N-[(5S,8S,11S,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2R)-2-[[(2S)-2,3-dihydroxypropanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1125.5594 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1126.5667 332.6
[M+Na]+ 1148.5486 330.0
[M-H]- 1124.5521 328.7
[M+NH4]+ 1143.5932 329.9
[M+K]+ 1164.5226 312.1
[M+H-H2O]+ 1108.5567 303.0
[M+HCOO]- 1170.5576 329.2
[M+CH3COO]- 1184.5733 330.7
[M+Na-2H]- 1146.5341 353.1
[M]+ 1125.5589 347.8
[M]- 1125.5599 347.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.