CID 155802457

Aeruginopeptin 917sc

Structural Information

Molecular Formula
C51H74N8O14
SMILES
CC[C@@H](C)C1C(=O)O[C@@H]([C@H](C(=O)N[C@@H](C(=O)N[C@@H]2CC[C@@H](N(C2=O)[C@@H](C(=O)N([C@@H](C(=O)N1)CC3=CC=C(C=C3)O)C)CC(C)C)O)CC(C)C)NC(=O)[C@@H](CCC(=O)N)NC(=O)C(CC4=CC=C(C=C4)O)O)C
InChI
InChI=1S/C51H74N8O14/c1-9-28(6)42-51(72)73-29(7)43(57-44(65)34(18-20-40(52)63)53-47(68)39(62)25-31-12-16-33(61)17-13-31)48(69)55-36(22-26(2)3)45(66)54-35-19-21-41(64)59(49(35)70)38(23-27(4)5)50(71)58(8)37(46(67)56-42)24-30-10-14-32(60)15-11-30/h10-17,26-29,34-39,41-43,60-62,64H,9,18-25H2,1-8H3,(H2,52,63)(H,53,68)(H,54,66)(H,55,69)(H,56,67)(H,57,65)/t28-,29-,34-,35-,36-,37-,38-,39?,41+,42?,43-/m1/s1
InChIKey
ZRKGXBXTXWRIOY-VXFBRUNQSA-N
Compound name
(2R)-N-[(2R,5R,11R,12R,15R,18R,21S)-8-[(2R)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1022.5325 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1023.5398 319.4
[M+Na]+ 1045.5217 319.2
[M-H]- 1021.5252 313.9
[M+NH4]+ 1040.5663 317.2
[M+K]+ 1061.4957 299.4
[M+H-H2O]+ 1005.5298 290.7
[M+HCOO]- 1067.5307 317.0
[M+CH3COO]- 1081.5464 318.8
[M+Na-2H]- 1043.5072 336.9
[M]+ 1022.5320 336.9
[M]- 1022.5330 336.9
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.