CID 159587

Westiellamide

Structural Information

Molecular Formula
C27H42N6O6
SMILES
C[C@@H]1[C@H]2C(=O)N[C@H](C3=N[C@@H]([C@H](O3)C)C(=O)N[C@H](C4=N[C@@H]([C@H](O4)C)C(=O)N[C@H](C(=N2)O1)C(C)C)C(C)C)C(C)C
InChI
InChI=1S/C27H42N6O6/c1-10(2)16-25-31-20(13(7)37-25)23(35)29-18(12(5)6)27-33-21(15(9)39-27)24(36)30-17(11(3)4)26-32-19(14(8)38-26)22(34)28-16/h10-21H,1-9H3,(H,28,34)(H,29,35)(H,30,36)/t13-,14-,15-,16+,17+,18+,19+,20+,21+/m1/s1
InChIKey
MIDTUAMKJJDHAR-YAWPOEEYSA-N
Compound name
(1S,4S,7R,8S,11S,14R,15S,18S,21R)-7,14,21-trimethyl-4,11,18-tri(propan-2-yl)-6,13,20-trioxa-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),19(22)-triene-2,9,16-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

55
Patents

546.3166 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.32388 239.4
[M+Na]+ 569.30582 244.1
[M-H]- 545.30932 234.3
[M+NH4]+ 564.35042 238.6
[M+K]+ 585.27976 243.2
[M+H-H2O]+ 529.31386 240.0
[M+HCOO]- 591.31480 232.6
[M+CH3COO]- 605.33045 240.7
[M+Na-2H]- 567.29127 224.0
[M]+ 546.31605 238.8
[M]- 546.31715 238.8
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