CID 25180706

Carriebowmide

Structural Information

Molecular Formula
C46H68N6O9S
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)CCS(=O)C)CC3=CC=CC=C3)C)C(C)C)C
InChI
InChI=1S/C46H68N6O9S/c1-11-18-34-30(6)46(59)61-39(29(4)5)45(58)52(9)38(27-33-21-16-13-17-22-33)43(56)49-35(23-24-62(10)60)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-,62?/m1/s1
InChIKey
BWWQJPMOEXIEGF-AIOXIWPNSA-N
Compound name
(2R,5R,8S,11S,14S,17S,20R,21R)-5,11-dibenzyl-4,13,17,21-tetramethyl-14-(2-methylpropyl)-8-(2-methylsulfinylethyl)-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

3
References

0
Patents

880.47687 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.48415 289.6
[M+Na]+ 903.46609 296.4
[M-H]- 879.46959 281.3
[M+NH4]+ 898.51069 288.3
[M+K]+ 919.44003 267.3
[M+H-H2O]+ 863.47413 262.1
[M+HCOO]- 925.47507 289.0
[M+CH3COO]- 939.49072 303.6
[M+Na-2H]- 901.45154 296.9
[M]+ 880.47632 305.5
[M]- 880.47742 305.5
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.