CID 49766951

N-[amino-guanidino-hydroxy-[(1r)-1-hydroxyethyl]-[2-(4-hydroxyphenyl)ethyl]-hexaoxo-[?]yl]-4-[4-(4-pentoxyphenyl)piperazin-1-yl]benzamide

Structural Information

Molecular Formula
C54H75N13O11
SMILES
CCCCCOC1=CC=C(C=C1)N2CCN(CC2)C3=CC=C(C=C3)C(=O)N[C@H]4CCCNC(=O)[C@@H]5C[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)CCC7=CC=C(C=C7)O)N)N=C(N)N
InChI
InChI=1S/C54H75N13O11/c1-3-4-5-27-78-40-19-15-37(16-20-40)65-25-23-64(24-26-65)36-13-11-34(12-14-36)47(71)60-41-7-6-22-58-50(74)43-28-35(59-54(56)57)30-66(43)53(77)46(55)63-49(73)42(21-10-33-8-17-38(69)18-9-33)61-51(75)44-29-39(70)31-67(44)52(76)45(32(2)68)62-48(41)72/h8-9,11-20,32,35,39,41-46,68-70H,3-7,10,21-31,55H2,1-2H3,(H,58,74)(H,60,71)(H,61,75)(H,62,72)(H,63,73)(H4,56,57,59)/t32-,35+,39-,41+,42+,43+,44+,45+,46-/m1/s1
InChIKey
HCCDCZMWLNWFJD-HJJOPDODSA-N
Compound name
N-[(3R,6S,9S,11R,15S,18S,24S,26S)-3-amino-26-(diaminomethylideneamino)-11-hydroxy-15-[(1R)-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)piperazin-1-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1081.5709 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1082.5782 299.9
[M+Na]+ 1104.5601 302.9
[M-H]- 1080.5636 288.9
[M+NH4]+ 1099.6047 297.2
[M+K]+ 1120.5341 291.2
[M+H-H2O]+ 1064.5682 267.8
[M+HCOO]- 1126.5691 297.1
[M+CH3COO]- 1140.5848 299.1
[M+Na-2H]- 1102.5456 305.8
[M]+ 1081.5704 313.6
[M]- 1081.5714 313.6
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.