CID 155802045

Jizanpeptin b

Structural Information

Molecular Formula
C47H75BrN8O16S
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@H](C(=O)N1)CC3=CC(=C(C=C3)OC)Br)C)[C@H](C)CC)O)CCCCN)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](COS(=O)(=O)O)OC)C
InChI
InChI=1S/C47H75BrN8O16S/c1-11-25(5)37-47(65)72-27(7)38(54-43(61)36(24(3)4)52-42(60)34(70-10)23-71-73(66,67)68)44(62)50-30(15-13-14-20-49)40(58)51-31-17-19-35(57)56(45(31)63)39(26(6)12-2)46(64)55(8)32(41(59)53-37)22-28-16-18-33(69-9)29(48)21-28/h16,18,21,24-27,30-32,34-39,57H,11-15,17,19-20,22-23,49H2,1-10H3,(H,50,62)(H,51,58)(H,52,60)(H,53,59)(H,54,61)(H,66,67,68)/t25-,26+,27-,30-,31-,32-,34+,35+,36+,37-,38-,39-/m0/s1
InChIKey
FHDQVQWUFGNFOJ-GCNQYWQMSA-N
Compound name
[(2R)-3-[[(2R)-1-[[(2S,5S,8S,11S,12S,15S,18S,21R)-15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-8-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1118.4205 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1119.4278 318.1
[M+Na]+ 1141.4097 318.6
[M-H]- 1117.4132 312.9
[M+NH4]+ 1136.4543 316.0
[M+K]+ 1157.3837 298.1
[M+H-H2O]+ 1101.4178 294.0
[M+HCOO]- 1163.4187 315.9
[M+CH3COO]- 1177.4344 317.7
[M+Na-2H]- 1139.3952 333.8
[M]+ 1118.4200 330.8
[M]- 1118.4210 330.8
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.