CID 10328447

Nostopeptin bn920

Structural Information

Molecular Formula
C46H64N8O12
SMILES
C[C@@H]1[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)N[C@H](C(=O)O1)C(C)C)CC3=CC=C(C=C3)O)C)CC4=CC=CC=C4)O)CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)C
InChI
InChI=1S/C46H64N8O12/c1-24(2)21-33-41(60)49-32-18-20-37(58)54(44(32)63)35(23-28-11-9-8-10-12-28)45(64)53(7)34(22-29-13-15-30(56)16-14-29)42(61)51-38(25(3)4)46(65)66-26(5)39(43(62)50-33)52-40(59)31(48-27(6)55)17-19-36(47)57/h8-16,24-26,31-35,37-39,56,58H,17-23H2,1-7H3,(H2,47,57)(H,48,55)(H,49,60)(H,50,62)(H,51,61)(H,52,59)/t26-,31+,32+,33+,34+,35+,37-,38+,39+/m1/s1
InChIKey
GSMBUVTZXAPMMN-QPFVWYQWSA-N
Compound name
(2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

30
Patents

920.46436 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.471636 304.2
[M+Na]+ 943.453578 305.0
[M-H]- 919.457084 296.8
[M+NH4]+ 938.498183 301.9
[M+K]+ 959.427518 285.1
[M+H-H2O]+ 903.461620 275.8
[M+HCOO]- 965.462561 302.1
[M+CH3COO]- 979.478211 304.4
[M+Na-2H]- 941.439026 319.1
[M]+ 920.46381142 321.1
[M]- 920.46490858 321.1
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