CID 139586107

Wewakamide a

Structural Information

Molecular Formula
C53H86N8O10
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)CC(C)C)C)C)C)C(C)C)CC3=CC=CC=C3)CC(C)C)C)C)C(C)C
InChI
InChI=1S/C53H86N8O10/c1-17-33(10)43-48(65)57-42(31(6)7)47(64)54-35(12)34(11)45(62)55-38(26-29(2)3)46(63)56-39(28-37-22-19-18-20-23-37)53(70)71-44(32(8)9)52(69)61-25-21-24-40(61)50(67)58(14)36(13)49(66)59(15)41(27-30(4)5)51(68)60(43)16/h18-20,22-23,29-36,38-44H,17,21,24-28H2,1-16H3,(H,54,64)(H,55,62)(H,56,63)(H,57,65)/t33-,34+,35+,36-,38-,39-,40-,41-,42-,43-,44-/m0/s1
InChIKey
QGVOFCJSCWSNCO-POWBWRITSA-N
Compound name
(3S,6S,9S,12R,13R,16S,19S,22S,25S,28S)-6-benzyl-19-[(2S)-butan-2-yl]-12,13,20,23,25,26-hexamethyl-9,22-bis(2-methylpropyl)-3,16-di(propan-2-yl)-4-oxa-1,7,10,14,17,20,23,26-octazabicyclo[26.3.0]hentriacontane-2,5,8,11,15,18,21,24,27-nonone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

994.64667 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.65395 309.6
[M+Na]+ 1017.6359 313.1
[M-H]- 993.63939 300.1
[M+NH4]+ 1012.6805 306.4
[M+K]+ 1033.6098 285.3
[M+H-H2O]+ 977.64393 280.1
[M+HCOO]- 1039.6449 306.6
[M+CH3COO]- 1053.6605 308.8
[M+Na-2H]- 1015.6213 311.3
[M]+ 994.64612 319.3
[M]- 994.64722 319.3
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.