CID 168010403

Tawicyclamide a

Structural Information

Molecular Formula
C37H46N8O5S3
SMILES
CC[C@H](C)[C@@H]1C2=NC(=CS2)C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C4=NC(=CS4)C(=O)N[C@H](C5=N[C@@H](CS5)C(=O)N1)CC6=CC=CC=C6)C(C)C)C
InChI
InChI=1S/C37H46N8O5S3/c1-6-20(4)29-36-42-24(17-53-36)30(46)38-21(5)37(50)45-14-10-13-27(45)33(49)43-28(19(2)3)35-41-25(18-52-35)31(47)39-23(15-22-11-8-7-9-12-22)34-40-26(16-51-34)32(48)44-29/h7-9,11-12,17-21,23,26-29H,6,10,13-16H2,1-5H3,(H,38,46)(H,39,47)(H,43,49)(H,44,48)/t20-,21-,23-,26-,27-,28-,29+/m0/s1
InChIKey
DCQJUJCHBYQZKQ-SZZAWYIESA-N
Compound name
(2R,5R,9S,16S,19S,25S)-9-benzyl-2-[(2S)-butan-2-yl]-25-methyl-16-propan-2-yl-7,14,30-trithia-3,10,17,23,26,31,32,33-octazapentacyclo[26.2.1.15,8.112,15.019,23]tritriaconta-1(31),8(33),12,15(32),28-pentaene-4,11,18,24,27-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

778.2753 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.28258 244.0
[M+Na]+ 801.26452 256.5
[M-H]- 777.26802 237.3
[M+NH4]+ 796.30912 246.0
[M+K]+ 817.23846 243.9
[M+H-H2O]+ 761.27256 250.4
[M+HCOO]- 823.27350 247.2
[M+CH3COO]- 837.28915 250.4
[M+Na-2H]- 799.24997 230.4
[M]+ 778.27475 266.0
[M]- 778.27585 266.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.