CID 146683771

Micropeptin kb928

Structural Information

Molecular Formula
C44H68N10O12
SMILES
CCCC(=O)N[C@H](CC(=O)O)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)O)C(C)C)C)CC3=CC=CC=C3)[C@@H](C)CC)C
InChI
InChI=1S/C44H68N10O12/c1-8-14-31(55)48-29(22-33(57)58)38(60)52-35-25(6)66-43(65)34(24(5)9-2)51-39(61)30(21-26-15-11-10-12-16-26)53(7)42(64)36(23(3)4)54-32(56)19-18-28(41(54)63)50-37(59)27(49-40(35)62)17-13-20-47-44(45)46/h10-12,15-16,23-25,27-30,32,34-36,56H,8-9,13-14,17-22H2,1-7H3,(H,48,55)(H,49,62)(H,50,59)(H,51,61)(H,52,60)(H,57,58)(H4,45,46,47)/t24-,25-,27-,28-,29+,30-,32+,34-,35-,36-/m0/s1
InChIKey
YYQCWAXCSOHTOZ-NXYUEQNXSA-N
Compound name
(3R)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(butanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

928.50183 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.50911 309.3
[M+Na]+ 951.49105 306.9
[M-H]- 927.49455 301.0
[M+NH4]+ 946.53565 305.9
[M+K]+ 967.46499 290.5
[M+H-H2O]+ 911.49909 281.0
[M+HCOO]- 973.50003 305.8
[M+CH3COO]- 987.51568 307.9
[M+Na-2H]- 949.47650 327.6
[M]+ 928.50128 323.6
[M]- 928.50238 323.6
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.