CID 479505

O-(2-aminoethyl) 303366

Structural Information

Molecular Formula
C60H78N8O17
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4C[C@H]([C@H](NC(=O)[C@@H]5[C@H]([C@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@H](C)O)O)[C@@H]([C@H](C7=CC=C(C=C7)O)O)O)[C@H](C)O)C)O)OCCN)O
InChI
InChI=1S/C60H78N8O17/c1-5-6-7-25-84-42-22-18-37(19-23-42)35-10-8-34(9-11-35)36-12-14-39(15-13-36)53(77)62-43-28-45(73)58(85-26-24-61)66-57(81)49-50(74)31(2)29-68(49)60(83)47(33(4)70)64-56(80)48(52(76)51(75)38-16-20-40(71)21-17-38)65-55(79)44-27-41(72)30-67(44)59(82)46(32(3)69)63-54(43)78/h8-23,31-33,41,43-52,58,69-76H,5-7,24-30,61H2,1-4H3,(H,62,77)(H,63,78)(H,64,80)(H,65,79)(H,66,81)/t31-,32-,33-,41+,43-,44-,45+,46-,47-,48-,49-,50-,51-,52-,58+/m0/s1
InChIKey
CECWYHNIDKBLFZ-PUBCUQGZSA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-21-(2-aminoethoxy)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1182.5485 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1183.5558 313.4
[M+Na]+ 1205.5377 318.7
[M-H]- 1181.5412 309.4
[M+NH4]+ 1200.5823 313.0
[M+K]+ 1221.5117 304.0
[M+H-H2O]+ 1165.5458 282.7
[M+HCOO]- 1227.5467 312.7
[M+CH3COO]- 1241.5624 314.4
[M+Na-2H]- 1203.5232 321.7
[M]+ 1182.5480 329.5
[M]- 1182.5490 329.5
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.