CID 16756206

Ichthyopeptin a

Structural Information

Molecular Formula
C53H70N8O14
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@H](C(=O)N(C(C(=O)N1)CC3=CC=CC=C3)C)C(C)C)O)CC4=CC=C(C=C4)O)NC(=O)[C@H](CCC(=O)N)NC(=O)C(CC5=CC=C(C=C5)O)O)C
InChI
InChI=1S/C53H70N8O14/c1-7-29(4)43-53(74)75-30(5)44(59-46(67)36(21-23-41(54)65)55-49(70)40(64)27-33-15-19-35(63)20-16-33)50(71)57-38(25-32-13-17-34(62)18-14-32)47(68)56-37-22-24-42(66)61(51(37)72)45(28(2)3)52(73)60(6)39(48(69)58-43)26-31-11-9-8-10-12-31/h8-20,28-30,36-40,42-45,62-64,66H,7,21-27H2,1-6H3,(H2,54,65)(H,55,70)(H,56,68)(H,57,71)(H,58,69)(H,59,67)/t29-,30+,36-,37-,38-,39?,40?,42+,43-,44-,45-/m0/s1
InChIKey
HUXQLCBYRTWEFS-FEJKOTDMSA-N
Compound name
(2S)-N-[(2S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-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

1
References

1
Patents

1042.5011 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1043.508376 316.7
[M+Na]+ 1065.490318 318.3
[M-H]- 1041.493824 311.6
[M+NH4]+ 1060.534923 315.2
[M+K]+ 1081.464258 298.2
[M+H-H2O]+ 1025.498360 287.3
[M+HCOO]- 1087.499301 315.1
[M+CH3COO]- 1101.514951 316.9
[M+Na-2H]- 1063.475766 333.9
[M]+ 1042.50055142 337.1
[M]- 1042.50164858 337.1
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

patents stripe