CID 11262300

Enniatin b1

Structural Information

Molecular Formula
C34H59N3O9
SMILES
CC[C@H](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)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
InChI
InChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3/t22-,23-,24-,25-,26+,27+,28+/m0/s1
InChIKey
UQCSETXJXJTMKO-UMURLBKASA-N
Compound name
(3S,6R,9S,12R,15S,18R)-3-[(2S)-butan-2-yl]-4,10,16-trimethyl-6,9,12,15,18-penta(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
3
Annotation Hits

4
References

40
Patents

653.4251 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.43238 248.2
[M+Na]+ 676.41432 252.7
[M-H]- 652.41782 250.3
[M+NH4]+ 671.45892 255.7
[M+K]+ 692.38826 254.8
[M+H-H2O]+ 636.42236 246.9
[M+HCOO]- 698.42330 246.2
[M+CH3COO]- 712.43895 280.3
[M+Na-2H]- 674.39977 230.0
[M]+ 653.42455 252.6
[M]- 653.42565 252.6
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

patents stripe