CID 146683764

Micropeptin kb984

Structural Information

Molecular Formula
C48H76N10O12
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(C)C)C)CC3=CC=CC=C3)[C@@H](C)CC)C
InChI
InChI=1S/C48H76N10O12/c1-10-12-14-21-35(59)52-33(26-37(60)69-9)42(62)56-39-29(6)70-47(67)38(28(5)11-2)55-43(63)34(25-30-18-15-13-16-19-30)57(7)46(66)40(27(3)4)58-36(68-8)23-22-32(45(58)65)54-41(61)31(53-44(39)64)20-17-24-51-48(49)50/h13,15-16,18-19,27-29,31-34,36,38-40H,10-12,14,17,20-26H2,1-9H3,(H,52,59)(H,53,64)(H,54,61)(H,55,63)(H,56,62)(H4,49,50,51)/t28-,29-,31-,32-,33+,34-,36+,38-,39-,40-/m0/s1
InChIKey
XDAMLEAPLXFLAC-CSAXWXJNSA-N
Compound name
methyl (3R)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-methoxy-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-(hexanoylamino)-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

984.5644 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 985.57168 323.0
[M+Na]+ 1007.5536 321.0
[M-H]- 983.55712 315.1
[M+NH4]+ 1002.5982 319.7
[M+K]+ 1023.5276 302.8
[M+H-H2O]+ 967.56166 294.6
[M+HCOO]- 1029.5626 319.4
[M+CH3COO]- 1043.5783 321.2
[M+Na-2H]- 1005.5391 341.4
[M]+ 984.56385 338.1
[M]- 984.56495 338.1
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.