CID 11994814

Trungapeptin c

Structural Information

Molecular Formula
C40H62N4O8
SMILES
CCCCC[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)O1)[C@@H](C)CC)CC3=CC=CC=C3)C(C)C)C)C(C)C)C
InChI
InChI=1S/C40H62N4O8/c1-10-12-14-21-30-27(8)35(45)41-32(24(3)4)38(48)43(9)34(25(5)6)40(50)52-31(23-28-18-15-13-16-19-28)37(47)44-22-17-20-29(44)36(46)42-33(26(7)11-2)39(49)51-30/h13,15-16,18-19,24-27,29-34H,10-12,14,17,20-23H2,1-9H3,(H,41,45)(H,42,46)/t26-,27-,29-,30+,31-,32-,33-,34-/m0/s1
InChIKey
PFIIIBNSVVUPKA-URWRVPRISA-N
Compound name
(3S,6S,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12-dimethyl-13-pentyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

726.4568 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.46408 276.3
[M+Na]+ 749.44602 276.0
[M-H]- 725.44952 276.3
[M+NH4]+ 744.49062 264.5
[M+K]+ 765.41996 273.2
[M+H-H2O]+ 709.45406 272.1
[M+HCOO]- 771.45500 270.0
[M+CH3COO]- 785.47065 282.6
[M+Na-2H]- 747.43147 256.4
[M]+ 726.45625 272.0
[M]- 726.45735 272.0
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.