CID 146683762

Micropeptin kb1048

Structural Information

Molecular Formula
C49H77ClN10O13
SMILES
CCCCCC(=O)N[C@H](CC(=O)OC)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)CCCN=C(N)N)OC)[C@@H](C)CC)C)CC3=CC(=C(C=C3)O)Cl)[C@H](C)CC)C
InChI
InChI=1S/C49H77ClN10O13/c1-10-13-14-17-36(62)54-33(25-38(63)72-9)43(65)58-40-28(6)73-48(70)39(26(4)11-2)57-44(66)34(24-29-18-20-35(61)30(50)23-29)59(7)47(69)41(27(5)12-3)60-37(71-8)21-19-32(46(60)68)56-42(64)31(55-45(40)67)16-15-22-53-49(51)52/h18,20,23,26-28,31-34,37,39-41,61H,10-17,19,21-22,24-25H2,1-9H3,(H,54,62)(H,55,67)(H,56,64)(H,57,66)(H,58,65)(H4,51,52,53)/t26-,27+,28+,31+,32+,33-,34+,37-,39+,40+,41+/m1/s1
InChIKey
ZBTUUKPQIAJGEH-OXWULJHXSA-N
Compound name
methyl (3R)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-8-[(2R)-butan-2-yl]-2-[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-methoxy-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-(hexanoylamino)-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1048.536 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.5433 315.3
[M+Na]+ 1071.5252 313.7
[M-H]- 1047.5287 308.2
[M+NH4]+ 1066.5698 312.4
[M+K]+ 1087.4992 295.4
[M+H-H2O]+ 1031.5333 288.3
[M+HCOO]- 1093.5342 312.2
[M+CH3COO]- 1107.5499 314.1
[M+Na-2H]- 1069.5107 336.2
[M]+ 1048.5355 329.3
[M]- 1048.5365 329.3
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.