CID 146683890

Benderamide a

Structural Information

Molecular Formula
C43H57N5O7
SMILES
CC1C(=O)O[C@H](C(C(=O)N[C@H](C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N1)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C)C(C)C)(C)C)CCCC#C
InChI
InChI=1S/C43H57N5O7/c1-9-10-13-24-35-43(5,6)42(54)45-36(28(2)3)40(52)47(8)34(27-31-21-16-12-17-22-31)39(51)48-25-18-23-32(48)38(50)46(7)33(26-30-19-14-11-15-20-30)37(49)44-29(4)41(53)55-35/h1,11-12,14-17,19-22,28-29,32-36H,10,13,18,23-27H2,2-8H3,(H,44,49)(H,45,54)/t29?,32-,33-,34-,35-,36-/m0/s1
InChIKey
UQBZXGHVULROAE-FSLOYXAOSA-N
Compound name
(3S,6S,10S,16S,19S)-3,16-dibenzyl-4,9,9,13,17-pentamethyl-10-pent-4-ynyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

755.4258 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.43308 270.3
[M+Na]+ 778.41502 274.4
[M-H]- 754.41852 267.8
[M+NH4]+ 773.45962 258.8
[M+K]+ 794.38896 265.1
[M+H-H2O]+ 738.42306 256.6
[M+HCOO]- 800.42400 261.6
[M+CH3COO]- 814.43965 281.3
[M+Na-2H]- 776.40047 252.8
[M]+ 755.42525 258.1
[M]- 755.42635 258.1
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.