CID 73356797

Precarriebowmide

Structural Information

Molecular Formula
C46H68N6O8S
SMILES
CCC[C@@H]1[C@@H](C(=O)O[C@@H](C(=O)N([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N1)C)CC(C)C)C)CC2=CC=CC=C2)CCSC)CC3=CC=CC=C3)C)C(C)C)C
InChI
InChI=1S/C46H68N6O8S/c1-11-18-34-30(6)46(59)60-39(29(4)5)45(58)52(9)38(27-33-21-16-13-17-22-33)43(56)49-35(23-24-61-10)41(54)50-36(26-32-19-14-12-15-20-32)44(57)51(8)37(25-28(2)3)42(55)47-31(7)40(53)48-34/h12-17,19-22,28-31,34-39H,11,18,23-27H2,1-10H3,(H,47,55)(H,48,53)(H,49,56)(H,50,54)/t30-,31-,34+,35-,36-,37-,38+,39+/m0/s1
InChIKey
KCYRWQKOIZHYNX-ARSHIWEASA-N
Compound name
(2R,5R,8S,11S,14S,17S,20R,21S)-5,11-dibenzyl-4,13,17,21-tetramethyl-14-(2-methylpropyl)-8-(2-methylsulfanylethyl)-2-propan-2-yl-20-propyl-1-oxa-4,7,10,13,16,19-hexazacyclodocosane-3,6,9,12,15,18,22-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

864.48193 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.48921 289.8
[M+Na]+ 887.47115 297.1
[M-H]- 863.47465 280.6
[M+NH4]+ 882.51575 288.4
[M+K]+ 903.44509 268.2
[M+H-H2O]+ 847.47919 262.4
[M+HCOO]- 909.48013 289.1
[M+CH3COO]- 923.49578 300.7
[M+Na-2H]- 885.45660 296.5
[M]+ 864.48138 304.3
[M]- 864.48248 304.3
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.