CID 168010349

Minimide

Structural Information

Molecular Formula
C36H60N6O7S
SMILES
CC[C@H](C)[C@H]1C2=N[C@H](CS2)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)OC(C)(C)C=C)C)CC(C)C)[C@@H](C)OC(C)(C)C=C
InChI
InChI=1S/C36H60N6O7S/c1-14-20(6)26-34-39-25(18-50-34)31(45)42-27(22(8)48-35(10,11)15-2)32(46)38-24(17-19(4)5)30(44)37-21(7)29(43)41-28(33(47)40-26)23(9)49-36(12,13)16-3/h15-16,19-28H,2-3,14,17-18H2,1,4-13H3,(H,37,44)(H,38,46)(H,40,47)(H,41,43)(H,42,45)/t20-,21-,22+,23+,24-,25+,26-,27-,28-/m0/s1
InChIKey
QUIGIVDZUXQPGY-PSMXCGSBSA-N
Compound name
(1S,4S,7S,10S,13S,16S)-16-[(2S)-butan-2-yl]-10-methyl-4,13-bis[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-7-(2-methylpropyl)-18-thia-3,6,9,12,15,20-hexazabicyclo[15.2.1]icos-17(20)-ene-2,5,8,11,14-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.42444 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.43172 265.5
[M+Na]+ 743.41366 271.0
[M-H]- 719.41716 256.0
[M+NH4]+ 738.45826 263.5
[M+K]+ 759.38760 247.9
[M+H-H2O]+ 703.42170 268.6
[M+HCOO]- 765.42264 264.7
[M+CH3COO]- 779.43829 271.7
[M+Na-2H]- 741.39911 264.7
[M]+ 720.42389 274.5
[M]- 720.42499 274.5
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

No patent data available for this compound.