CID 11994816

Trungapeptin b

Structural Information

Molecular Formula
C40H60N4O8
SMILES
CC[C@H](C)[C@H]1C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O[C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC3=CC=CC=C3)C(C)C)C)C(C)C)C)CCCC=C
InChI
InChI=1S/C40H60N4O8/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/h10,13,15-16,18-19,24-27,29-34H,1,11-12,14,17,20-23H2,2-9H3,(H,41,45)(H,42,46)/t26-,27-,29-,30+,31-,32-,33-,34-/m0/s1
InChIKey
IDJQDBKNSIDYDH-URWRVPRISA-N
Compound name
(3S,6S,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12-dimethyl-13-pent-4-enyl-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

724.4411 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.44838 275.1
[M+Na]+ 747.43032 275.0
[M-H]- 723.43382 275.1
[M+NH4]+ 742.47492 263.3
[M+K]+ 763.40426 271.7
[M+H-H2O]+ 707.43836 270.9
[M+HCOO]- 769.43930 269.0
[M+CH3COO]- 783.45495 282.3
[M+Na-2H]- 745.41577 255.2
[M]+ 724.44055 270.1
[M]- 724.44165 270.1
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.