CID 122183694

Trichormamide d

Structural Information

Molecular Formula
C64H96N12O14
SMILES
CCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N2CCC[C@H]2C(=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)N[C@H](C(=O)NCC(=O)N1)CC(C)C)CC3=CC=CC=C3)C(C)C)CC(C)C)CC4=CC=C(C=C4)O)CO)CCC(=O)N
InChI
InChI=1S/C64H96N12O14/c1-9-11-12-13-17-21-42-34-53(80)68-45(27-28-52(65)79)57(83)69-44(10-2)64(90)76-29-18-22-51(76)62(88)74-50(36-77)61(87)72-48(33-41-23-25-43(78)26-24-41)58(84)71-47(31-38(5)6)60(86)75-55(39(7)8)63(89)73-49(32-40-19-15-14-16-20-40)59(85)70-46(30-37(3)4)56(82)66-35-54(81)67-42/h10,14-16,19-20,23-26,37-39,42,45-51,55,77-78H,9,11-13,17-18,21-22,27-36H2,1-8H3,(H2,65,79)(H,66,82)(H,67,81)(H,68,80)(H,69,83)(H,70,85)(H,71,84)(H,72,87)(H,73,89)(H,74,88)(H,75,86)/b44-10+/t42-,45+,46+,47-,48-,49-,50+,51+,55+/m1/s1
InChIKey
IGQWXWBFBZQMSX-GVHVATKXSA-N
Compound name
3-[(3E,6S,10R,16S,19R,22S,25R,28R,31S,34S)-19-benzyl-3-ethylidene-10-heptyl-31-(hydroxymethyl)-28-[(4-hydroxyphenyl)methyl]-16,25-bis(2-methylpropyl)-2,5,8,12,15,18,21,24,27,30,33-undecaoxo-22-propan-2-yl-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontan-6-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1256.7169 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1257.7242 315.6
[M+Na]+ 1279.7061 316.9
[M-H]- 1255.7096 302.0
[M+NH4]+ 1274.7507 310.1
[M+K]+ 1295.6801 292.2
[M+H-H2O]+ 1239.7142 279.9
[M+HCOO]- 1301.7151 309.9
[M+CH3COO]- 1315.7308 311.6
[M+Na-2H]- 1277.6916 312.5
[M]+ 1256.7164 318.5
[M]- 1256.7174 318.5
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.