CID 163189862

(2r,5r,9s,16s,19s,25s)-2-[(2s)-butan-2-yl]-9-(2-methylpropyl)-16,25-di(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

Structural Information

Molecular Formula
C36H52N8O5S3
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)CC(C)C)C(C)C)C(C)C
InChI
InChI=1S/C36H52N8O5S3/c1-9-20(8)28-35-40-24(16-52-35)30(46)42-27(19(6)7)36(49)44-12-10-11-25(44)32(48)41-26(18(4)5)34-39-22(15-51-34)29(45)37-21(13-17(2)3)33-38-23(14-50-33)31(47)43-28/h15-21,23,25-28H,9-14H2,1-8H3,(H,37,45)(H,41,48)(H,42,46)(H,43,47)/t20-,21-,23-,25-,26-,27-,28+/m0/s1
InChIKey
NPLDQKMDNMUEOR-KWXHWTAGSA-N
Compound name
(2R,5R,9S,16S,19S,25S)-2-[(2S)-butan-2-yl]-9-(2-methylpropyl)-16,25-di(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

772.32227 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.32955 244.7
[M+Na]+ 795.31149 255.9
[M-H]- 771.31499 238.2
[M+NH4]+ 790.35609 246.4
[M+K]+ 811.28543 243.2
[M+H-H2O]+ 755.31953 222.6
[M+HCOO]- 817.32047 247.6
[M+CH3COO]- 831.33612 250.8
[M+Na-2H]- 793.29694 232.5
[M]+ 772.32172 266.9
[M]- 772.32282 266.9
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.