CID 9811230

Trunkamide

Structural Information

Molecular Formula
C43H63N7O8S
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C3=N[C@@H](CS3)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)COC(C)(C)C=C)[C@@H](C)OC(C)(C)C=C)CC4=CC=CC=C4)C
InChI
InChI=1S/C43H63N7O8S/c1-11-25(4)33-38(54)44-26(5)41(56)50-21-17-20-32(50)37(53)45-29(22-28-18-15-14-16-19-28)40-47-31(24-59-40)36(52)49-34(27(6)58-43(9,10)13-3)39(55)46-30(35(51)48-33)23-57-42(7,8)12-2/h12-16,18-19,25-27,29-34H,2-3,11,17,20-24H2,1,4-10H3,(H,44,54)(H,45,53)(H,46,55)(H,48,51)(H,49,52)/t25-,26-,27+,29-,30-,31-,32-,33-,34-/m0/s1
InChIKey
UTERRJKSLJLXTA-LVPVHDLMSA-N
Compound name
(2S,5S,11S,14S,17S,20S,23R)-2-benzyl-14-[(2S)-butan-2-yl]-11-methyl-20-[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-17-(2-methylbut-3-en-2-yloxymethyl)-25-thia-3,9,12,15,18,21,26-heptazatricyclo[21.2.1.05,9]hexacos-1(26)-ene-4,10,13,16,19,22-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

109
Patents

837.44586 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.45314 283.8
[M+Na]+ 860.43508 289.4
[M+NH4]+ 855.47968 286.1
[M+K]+ 876.40902 286.8
[M-H]- 836.43858 280.6
[M+Na-2H]- 858.42053 289.2
[M]+ 837.44531 284.8
[M]- 837.44641 284.8
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