CID 171990384

Triproamide

Structural Information

Molecular Formula
C49H74N6O10
SMILES
C[C@@H]1[C@H](NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H]3CCCN3C(=O)[C@H](OC(=O)[C@H]4CCCN4C(=O)[C@H](N(C(=O)[C@H](OC1=O)C(C)C)C)C(C)C)C(C)C)[C@H](C)CC5=CC=CC=C5)C(C)C
InChI
InChI=1S/C49H74N6O10/c1-27(2)37-32(10)48(62)64-40(29(5)6)46(60)52(11)39(28(3)4)45(59)55-25-17-22-36(55)49(63)65-41(30(7)8)47(61)54-24-16-21-35(54)43(57)51-38(31(9)26-33-18-13-12-14-19-33)44(58)53-23-15-20-34(53)42(56)50-37/h12-14,18-19,27-32,34-41H,15-17,20-26H2,1-11H3,(H,50,56)(H,51,57)/t31-,32-,34-,35-,36-,37-,38+,39-,40-,41-/m1/s1
InChIKey
OLADCRIQTWHDGC-HBZDMFJYSA-N
Compound name
(3S,6R,12R,15R,21R,24R,27R,28R,31R)-22,27-dimethyl-3-[(2R)-1-phenylpropan-2-yl]-12,21,24,28-tetra(propan-2-yl)-13,25-dioxa-1,4,10,19,22,29-hexazatetracyclo[29.3.0.06,10.015,19]tetratriacontane-2,5,11,14,20,23,26,30-octone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

906.54663 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.55391 287.5
[M+Na]+ 929.53585 290.5
[M-H]- 905.53935 281.7
[M+NH4]+ 924.58045 286.1
[M+K]+ 945.50979 276.9
[M+H-H2O]+ 889.54389 261.7
[M+HCOO]- 951.54483 286.7
[M+CH3COO]- 965.56048 289.2
[M+Na-2H]- 927.52130 286.6
[M]+ 906.54608 297.5
[M]- 906.54718 297.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.