CID 493659

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]propanamide

Structural Information

Molecular Formula
C60H76N8O13
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)CC
InChI
InChI=1S/C60H76N8O13/c1-5-7-8-30-81-46-26-22-41(23-27-46)39-16-14-38(15-17-39)40-18-20-42(21-19-40)54(74)63-47-10-9-29-61-57(77)49-31-43(62-51(73)6-2)33-67(49)59(79)52(35(3)69)66-56(76)48(28-13-37-11-24-44(71)25-12-37)64-58(78)50-32-45(72)34-68(50)60(80)53(36(4)70)65-55(47)75/h11-12,14-27,35-36,43,45,47-50,52-53,69-72H,5-10,13,28-34H2,1-4H3,(H,61,77)(H,62,73)(H,63,74)(H,64,78)(H,65,75)(H,66,76)/t35?,36?,43-,45+,47-,48?,49?,50?,52?,53?/m0/s1
InChIKey
CIEBOWWTJNLBSY-DTUKSKLJSA-N
Compound name
N-[(11R,18S,26S)-11-hydroxy-3,15-bis(1-hydroxyethyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-26-(propanoylamino)-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

1116.5532 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1117.5605 309.2
[M+Na]+ 1139.5424 315.5
[M-H]- 1115.5459 304.1
[M+NH4]+ 1134.5870 308.9
[M+K]+ 1155.5164 299.1
[M+H-H2O]+ 1099.5505 277.2
[M+HCOO]- 1161.5514 308.8
[M+CH3COO]- 1175.5671 310.7
[M+Na-2H]- 1137.5279 315.0
[M]+ 1116.5527 328.2
[M]- 1116.5537 328.2
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.