CID 44559513

Enniatin b2

Structural Information

Molecular Formula
C32H55N3O9
SMILES
CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
InChI
InChI=1S/C32H55N3O9/c1-15(2)21-30(39)43-25(19(9)10)28(37)35(14)23(17(5)6)32(41)44-26(20(11)12)29(38)34(13)22(16(3)4)31(40)42-24(18(7)8)27(36)33-21/h15-26H,1-14H3,(H,33,36)/t21-,22-,23-,24+,25+,26+/m0/s1
InChIKey
NUFASKQIWTXKBR-LZNKSJHBSA-N
Compound name
(3S,6R,9S,12R,15S,18R)-4,10-dimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

625.39386 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.40114 243.7
[M+Na]+ 648.38308 247.7
[M-H]- 624.38658 244.5
[M+NH4]+ 643.42768 235.9
[M+K]+ 664.35702 249.4
[M+H-H2O]+ 608.39112 242.3
[M+HCOO]- 670.39206 240.8
[M+CH3COO]- 684.40771 271.9
[M+Na-2H]- 646.36853 226.1
[M]+ 625.39331 245.2
[M]- 625.39441 245.2
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

patents stripe