CID 21578002

Wewakazole

Structural Information

Molecular Formula
C59H72N12O12
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(=CO6)C(=O)N[C@H](C(=O)N7CCC[C@H]7C(=O)N1)CC8=CC=CC=C8)CC9=CC=CC=C9)C(C)C)C
InChI
InChI=1S/C59H72N12O12/c1-7-33(4)47-55-65-40(31-82-55)49(73)61-34(5)57(78)71-26-16-23-44(71)59(80)70-25-14-21-42(70)51(75)60-29-45(72)66-46(32(2)3)56-68-48(35(6)83-56)53(77)62-38(27-36-17-10-8-11-18-36)54-64-41(30-81-54)50(74)63-39(28-37-19-12-9-13-20-37)58(79)69-24-15-22-43(69)52(76)67-47/h8-13,17-20,30-34,38-39,42-44,46-47H,7,14-16,21-29H2,1-6H3,(H,60,75)(H,61,73)(H,62,77)(H,63,74)(H,66,72)(H,67,76)/t33-,34-,38-,39-,42-,43-,44-,46-,47-/m0/s1
InChIKey
LRFQMOZAQWOOPZ-IBFZZIGPSA-N
Compound name
(4S,11S,17S,20S,27S,33S,39S,45S)-4,11-dibenzyl-20-[(2S)-butan-2-yl]-27,48-dimethyl-45-propan-2-yl-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

5
References

2
Patents

1140.5393 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1141.5466 236.4
[M+Na]+ 1163.5285 243.4
[M-H]- 1139.5320 227.4
[M+NH4]+ 1158.5731 236.1
[M+K]+ 1179.5025 237.2
[M+H-H2O]+ 1123.5366 215.3
[M+HCOO]- 1185.5375 237.4
[M+CH3COO]- 1199.5532 240.4
[M+Na-2H]- 1161.5140 221.7
[M]+ 1140.5388 249.9
[M]- 1140.5398 249.9
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

patents stripe