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

1
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

patents stripe