CID 493663

N-[guanidino-hydroxy-bis(1-hydroxyethyl)-[2-(4-hydroxyphenyl)ethyl]-hexaoxo-[?]yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

Structural Information

Molecular Formula
C58H74N10O12
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4CCCNC(=O)C5C[C@@H](CN5C(=O)C(NC(=O)C(NC(=O)C6C[C@H](CN6C(=O)C(NC4=O)C(C)O)O)CCC7=CC=C(C=C7)O)C(C)O)N=C(N)N
InChI
InChI=1S/C58H74N10O12/c1-4-5-6-28-80-44-24-20-39(21-25-44)37-14-12-36(13-15-37)38-16-18-40(19-17-38)51(73)63-45-8-7-27-61-54(76)47-29-41(62-58(59)60)31-67(47)56(78)49(33(2)69)66-53(75)46(26-11-35-9-22-42(71)23-10-35)64-55(77)48-30-43(72)32-68(48)57(79)50(34(3)70)65-52(45)74/h9-10,12-25,33-34,41,43,45-50,69-72H,4-8,11,26-32H2,1-3H3,(H,61,76)(H,63,73)(H,64,77)(H,65,74)(H,66,75)(H4,59,60,62)/t33?,34?,41-,43+,45-,46?,47?,48?,49?,50?/m0/s1
InChIKey
INZMKXLZKOBOMM-HKPRQUDWSA-N
Compound name
N-[(11R,18S,26S)-26-(diaminomethylideneamino)-11-hydroxy-3,15-bis(1-hydroxyethyl)-6-[2-(4-hydroxyphenyl)ethyl]-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

2
References

0
Patents

1102.5488 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1103.5561 308.5
[M+Na]+ 1125.5380 314.0
[M-H]- 1101.5415 302.9
[M+NH4]+ 1120.5826 308.1
[M+K]+ 1141.5120 300.8
[M+H-H2O]+ 1085.5461 276.1
[M+HCOO]- 1147.5470 307.8
[M+CH3COO]- 1161.5627 309.6
[M+Na-2H]- 1123.5235 318.1
[M]+ 1102.5483 329.2
[M]- 1102.5493 329.2
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.