CID 146683758

Micropeptin kt946

Structural Information

Molecular Formula
C44H62N6O15S
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=CC=C3)C)[C@H](C)CC)O)CCC4=CC=C(C=C4)O)NC(=O)[C@H](COS(=O)(=O)O)O)C
InChI
InChI=1S/C44H62N6O15S/c1-7-24(3)35-44(60)65-26(5)36(48-40(56)33(52)23-64-66(61,62)63)41(57)45-30(19-16-27-14-17-29(51)18-15-27)38(54)46-31-20-21-34(53)50(42(31)58)37(25(4)8-2)43(59)49(6)32(39(55)47-35)22-28-12-10-9-11-13-28/h9-15,17-18,24-26,30-37,51-53H,7-8,16,19-23H2,1-6H3,(H,45,57)(H,46,54)(H,47,55)(H,48,56)(H,61,62,63)/t24-,25-,26+,30+,31+,32+,33+,34-,35-,36+,37+/m1/s1
InChIKey
ZXJCVWLIKQIRKG-BIUQYEHDSA-N
Compound name
[(2S)-3-[[(2S,5S,8R,11S,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2R)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-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]-2-hydroxy-3-oxopropyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

946.3994 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 947.40668 290.7
[M+Na]+ 969.38862 294.4
[M-H]- 945.39212 283.5
[M+NH4]+ 964.43322 289.1
[M+K]+ 985.36256 271.3
[M+H-H2O]+ 929.39666 264.9
[M+HCOO]- 991.39760 289.7
[M+CH3COO]- 1005.4133 292.3
[M+Na-2H]- 967.37407 301.0
[M]+ 946.39885 304.2
[M]- 946.39995 304.2
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.