CID 49766912

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

Structural Information

Molecular Formula
C65H88N8O12
SMILES
CCCCCCCCN[C@H]1C[C@H]2C(=O)NCCC[C@@H](C(=O)N[C@H](C(=O)N3C[C@@H](C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)[C@@H](C)O)CCC4=CC=C(C=C4)O)O)[C@@H](C)O)NC(=O)C5=CC=C(C=C5)C6=CC=C(C=C6)C7=CC=C(C=C7)OCCCCC
InChI
InChI=1S/C65H88N8O12/c1-5-7-9-10-11-12-34-66-49-37-55-62(81)67-35-14-15-53(68-59(78)48-25-23-46(24-26-48)44-19-21-45(22-20-44)47-27-31-52(32-28-47)85-36-13-8-6-2)60(79)70-58(42(4)75)65(84)73-40-51(77)38-56(73)63(82)69-54(33-18-43-16-29-50(76)30-17-43)61(80)71-57(41(3)74)64(83)72(55)39-49/h16-17,19-32,41-42,49,51,53-58,66,74-77H,5-15,18,33-40H2,1-4H3,(H,67,81)(H,68,78)(H,69,82)(H,70,79)(H,71,80)/t41-,42-,49+,51-,53+,54+,55+,56+,57+,58+/m1/s1
InChIKey
SAEUJOFDADQGML-YBNJVNMMSA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,24S,26S)-11-hydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-26-(octylamino)-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

1172.6522 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1173.6595 321.1
[M+Na]+ 1195.6414 328.1
[M-H]- 1171.6449 315.2
[M+NH4]+ 1190.6860 320.7
[M+K]+ 1211.6154 311.2
[M+H-H2O]+ 1155.6495 289.0
[M+HCOO]- 1217.6504 320.4
[M+CH3COO]- 1231.6661 322.0
[M+Na-2H]- 1193.6269 326.9
[M]+ 1172.6517 339.4
[M]- 1172.6527 339.4
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.