CID 146683766

Micropeptin kb970a

Structural Information

Molecular Formula
C47H74N10O12
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)O)C(C)C)C)CC3=CC=CC=C3)[C@@H](C)CC)C
InChI
InChI=1S/C47H74N10O12/c1-9-11-13-20-34(58)51-32(25-36(60)68-8)41(62)55-38-28(6)69-46(67)37(27(5)10-2)54-42(63)33(24-29-17-14-12-15-18-29)56(7)45(66)39(26(3)4)57-35(59)22-21-31(44(57)65)53-40(61)30(52-43(38)64)19-16-23-50-47(48)49/h12,14-15,17-18,26-28,30-33,35,37-39,59H,9-11,13,16,19-25H2,1-8H3,(H,51,58)(H,52,64)(H,53,61)(H,54,63)(H,55,62)(H4,48,49,50)/t27-,28-,30-,31-,32+,33-,35+,37-,38-,39-/m0/s1
InChIKey
DWZLBIMMIYHXSP-ISLSKMCZSA-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-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-(hexanoylamino)-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

970.54877 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 971.55605 318.8
[M+Na]+ 993.53799 316.6
[M-H]- 969.54149 310.7
[M+NH4]+ 988.58259 315.4
[M+K]+ 1009.5119 299.2
[M+H-H2O]+ 953.54603 290.3
[M+HCOO]- 1015.5470 315.2
[M+CH3COO]- 1029.5626 317.1
[M+Na-2H]- 991.52344 337.3
[M]+ 970.54822 333.5
[M]- 970.54932 333.5
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.