CID 493667

(2s)-n-[(11s,19s,26r)-7,22-bis(hydroxyethyl)-26-hydroxy-4-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,20,23-hexaoxo-19-({4-[4-(4-pentyloxyphenyl)phenyl]phenyl}carbonylamino)-3,6,9,15,21,24-hexaazatricyclo[22.3.0.0<9,13>]heptacos-11-yl]-2-amino-3-imidazol-5-ylpropanamide

Structural Information

Molecular Formula
C63H79N11O13
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)NC(=O)[C@H](CC8=CN=CN8)N
InChI
InChI=1S/C63H79N11O13/c1-4-5-6-28-87-48-24-20-42(21-25-48)40-14-12-39(13-15-40)41-16-18-43(19-17-41)56(79)69-50-8-7-27-66-60(83)52-30-45(68-57(80)49(64)29-44-32-65-35-67-44)33-73(52)62(85)54(36(2)75)72-59(82)51(26-11-38-9-22-46(77)23-10-38)70-61(84)53-31-47(78)34-74(53)63(86)55(37(3)76)71-58(50)81/h9-10,12-25,32,35-37,45,47,49-55,75-78H,4-8,11,26-31,33-34,64H2,1-3H3,(H,65,67)(H,66,83)(H,68,80)(H,69,79)(H,70,84)(H,71,81)(H,72,82)/t36?,37?,45-,47+,49-,50-,51?,52?,53?,54?,55?/m0/s1
InChIKey
UQBKPNZHQTXJAU-UPPRHSLFSA-N
Compound name
N-[(11R,18S,26S)-26-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-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

1
References

0
Patents

1197.5859 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1198.5932 302.1
[M+Na]+ 1220.5751 308.5
[M-H]- 1196.5786 296.4
[M+NH4]+ 1215.6197 301.9
[M+K]+ 1236.5491 295.7
[M+H-H2O]+ 1180.5832 269.7
[M+HCOO]- 1242.5841 301.6
[M+CH3COO]- 1256.5998 303.4
[M+Na-2H]- 1218.5606 305.2
[M]+ 1197.5854 323.4
[M]- 1197.5864 323.4
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.