CID 139591276

Croissamide

Structural Information

Molecular Formula
C68H94N12O11
SMILES
C[C@H]1C(=O)NC(C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N1)CC(C)C)CC7=CC=CC=C7)CC(C)C)CC8=CN(C9=CC=CC=C98)C(C)(C)C=C)C
InChI
InChI=1S/C68H94N12O11/c1-10-68(8,9)80-39-45(46-23-14-15-24-51(46)80)38-48-59(83)71-47(35-40(2)3)58(82)73-50(37-44-21-12-11-13-22-44)65(89)79-34-20-29-56(79)67(91)77-32-18-27-54(77)62(86)74-49(36-41(4)5)64(88)75-30-16-25-52(75)60(84)69-42(6)57(81)70-43(7)63(87)78-33-19-28-55(78)66(90)76-31-17-26-53(76)61(85)72-48/h10-15,21-24,39-43,47-50,52-56H,1,16-20,25-38H2,2-9H3,(H,69,84)(H,70,81)(H,71,83)(H,72,85)(H,73,82)(H,74,86)/t42-,43?,47-,48-,49-,50-,52-,53-,54-,55-,56-/m0/s1
InChIKey
LUYWEMJRKVGFQI-AAEPAESSSA-N
Compound name
(1S,7S,10S,16S,19S,28S,34S,37S,40S,43S)-43-benzyl-19,22-dimethyl-37-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]-10,40-bis(2-methylpropyl)-3,9,12,18,21,24,30,36,39,42,45-undecazahexacyclo[43.3.0.03,7.012,16.024,28.030,34]octatetracontane-2,8,11,17,20,23,29,35,38,41,44-undecone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1254.7166 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1255.7239 294.6
[M+Na]+ 1277.7058 302.0
[M-H]- 1253.7093 285.0
[M+NH4]+ 1272.7504 293.0
[M+K]+ 1293.6798 290.8
[M+H-H2O]+ 1237.7139 266.7
[M+HCOO]- 1299.7148 293.1
[M+CH3COO]- 1313.7305 294.9
[M+Na-2H]- 1275.6913 275.8
[M]+ 1254.7161 301.9
[M]- 1254.7171 301.9
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

No patent data available for this compound.