CID 44479219

Itralamide a

Structural Information

Molecular Formula
C36H54Cl2N6O8
SMILES
C[C@@H]1[C@@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@@H](C(=O)N[C@H](C(=O)O1)C)CC2=CC=CC=C2)C)C)C)C)C(C)C)C)N(C)C(=O)CC(C)C(Cl)Cl
InChI
InChI=1S/C36H54Cl2N6O8/c1-19(2)28-32(47)39-21(4)33(48)41(8)23(6)34(49)42(9)26(18-25-15-13-12-14-16-25)31(46)40-22(5)36(51)52-24(7)29(35(50)44(28)11)43(10)27(45)17-20(3)30(37)38/h12-16,19-24,26,28-30H,17-18H2,1-11H3,(H,39,47)(H,40,46)/t20?,21-,22+,23+,24-,26-,28+,29+/m1/s1
InChIKey
KCTXBLDAYCJREC-AQWYKPIYSA-N
Compound name
N-[(3S,6R,9S,12R,15S,18S,19R)-6-benzyl-3,7,9,10,12,16,19-heptamethyl-2,5,8,11,14,17-hexaoxo-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-4,4-dichloro-N,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

768.338 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.34528 267.6
[M+Na]+ 791.32722 271.3
[M-H]- 767.33072 268.1
[M+NH4]+ 786.37182 255.1
[M+K]+ 807.30116 268.6
[M+H-H2O]+ 751.33526 263.9
[M+HCOO]- 813.33620 256.6
[M+CH3COO]- 827.35185 291.1
[M+Na-2H]- 789.31267 273.1
[M]+ 768.33745 273.0
[M]- 768.33855 273.0
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