CID 139589594

Wewakazole b

Structural Information

Molecular Formula
C58H70N12O12
SMILES
CC[C@H](C)[C@H]1C2=NC(=CO2)C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)NCC(=O)N[C@H](C5=NC(=C(O5)C)C(=O)N[C@H](C6=NC(=C(O6)C)C(=O)N[C@H](C(=O)N7CCC[C@H]7C(=O)N1)CC8=CC=CC=C8)C)CC9=CC=CC=C9)C
InChI
InChI=1S/C58H70N12O12/c1-7-31(2)45-55-64-40(30-80-55)48(72)61-33(4)56(77)70-26-16-23-43(70)58(79)69-25-14-21-41(69)49(73)59-29-44(71)62-38(27-36-17-10-8-11-18-36)54-67-46(35(6)82-54)51(75)60-32(3)53-66-47(34(5)81-53)52(76)63-39(28-37-19-12-9-13-20-37)57(78)68-24-15-22-42(68)50(74)65-45/h8-13,17-20,30-33,38-39,41-43,45H,7,14-16,21-29H2,1-6H3,(H,59,73)(H,60,75)(H,61,72)(H,62,71)(H,63,76)(H,65,74)/t31-,32-,33-,38-,39-,41-,42-,43-,45-/m0/s1
InChIKey
QDAUOBXWEKQKBF-DOWNRXLQSA-N
Compound name
(4S,11S,17S,20S,27S,33S,39S,45S)-11,45-dibenzyl-20-[(2S)-butan-2-yl]-4,7,27,48-tetramethyl-6,22,47-trioxa-3,10,13,19,26,29,35,41,44,49,50,51-dodecazaheptacyclo[44.2.1.15,8.121,24.013,17.029,33.035,39]henpentaconta-1(48),5(51),7,21(50),23,46(49)-hexaene-2,9,12,18,25,28,34,40,43-nonone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1126.5236 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1127.5309 236.0
[M+Na]+ 1149.5128 243.2
[M-H]- 1125.5163 226.4
[M+NH4]+ 1144.5574 235.6
[M+K]+ 1165.4868 237.0
[M+H-H2O]+ 1109.5209 215.4
[M+HCOO]- 1171.5218 236.9
[M+CH3COO]- 1185.5375 240.0
[M+Na-2H]- 1147.4983 220.5
[M]+ 1126.5231 248.1
[M]- 1126.5241 248.1
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.