CID 192406

Ternatin heptapeptide

Structural Information

Molecular Formula
C37H67N7O8
SMILES
CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)N1)C(C(C)C)O)C)C)C)C)CC(C)C)CC(C)C)C)C)C
InChI
InChI=1S/C37H67N7O8/c1-16-22(8)28-37(52)43(14)25(11)35(50)44(15)27(18-20(4)5)32(47)38-26(17-19(2)3)36(51)42(13)24(10)34(49)41(12)23(9)31(46)40-29(33(48)39-28)30(45)21(6)7/h19-30,45H,16-18H2,1-15H3,(H,38,47)(H,39,48)(H,40,46)
InChIKey
ZMFVAIFXJWEOMH-UHFFFAOYSA-N
Compound name
15-butan-2-yl-18-(1-hydroxy-2-methylpropyl)-1,3,4,10,12,13,21-heptamethyl-6,9-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

109
Patents

737.5051 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.51238 269.8
[M+Na]+ 760.49432 272.6
[M+NH4]+ 755.53892 271.0
[M+K]+ 776.46826 271.3
[M-H]- 736.49782 265.0
[M+Na-2H]- 758.47977 282.3
[M]+ 737.50455 269.5
[M]- 737.50565 269.5
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

patents stripe