CID 146683894

Loggerpeptin b

Structural Information

Molecular Formula
C57H83N9O15
SMILES
CCCC(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](C)OC(=O)[C@H](C)NC(=O)CCC)C(=O)N[C@H]1[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CC(C)C)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C
InChI
InChI=1S/C57H83N9O15/c1-12-17-43(68)58-32(7)49(71)63-48(34(9)80-56(78)33(8)59-44(69)18-13-2)53(75)64-47-35(10)81-57(79)46(31(5)6)62-51(73)41(28-37-21-23-38(67)24-22-37)65(11)55(77)42(29-36-19-15-14-16-20-36)66-45(70)26-25-39(54(66)76)60-50(72)40(27-30(3)4)61-52(47)74/h14-16,19-24,30-35,39-42,45-48,67,70H,12-13,17-18,25-29H2,1-11H3,(H,58,68)(H,59,69)(H,60,72)(H,61,74)(H,62,73)(H,63,71)(H,64,75)/t32-,33-,34+,35-,39-,40-,41-,42-,45+,46-,47-,48+/m0/s1
InChIKey
WQBNRZSYFLXKOU-SAVASHKUSA-N
Compound name
[(2R,3R)-4-[[(2S,5S,8S,11S,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]amino]-3-[[(2S)-2-(butanoylamino)propanoyl]amino]-4-oxobutan-2-yl] (2S)-2-(butanoylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1133.6008 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1134.6081 341.0
[M+Na]+ 1156.5900 339.0
[M-H]- 1132.5935 338.1
[M+NH4]+ 1151.6346 338.8
[M+K]+ 1172.5640 318.5
[M+H-H2O]+ 1116.5981 310.6
[M+HCOO]- 1178.5990 338.1
[M+CH3COO]- 1192.6147 339.3
[M+Na-2H]- 1154.5755 361.8
[M]+ 1133.6003 361.8
[M]- 1133.6013 361.8
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

No patent data available for this compound.