CID 461375

129816-93-9

Structural Information

Molecular Formula
C63H95BrN10O13
SMILES
CCC(C)[C@H]1C(=O)NCC(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N2CCCC[C@H]2C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)CC)C)CC(=O)NC3=CC=C(C=C3)Br)C)C(C)C)C(C)C)C)C)CC4=CC=C(C=C4)OC)C(C)C)C
InChI
InChI=1S/C63H95BrN10O13/c1-18-38(9)53-55(77)65-34-49(76)70(13)51(36(5)6)56(78)67-45(32-41-23-29-44(86-17)30-24-41)63(85)87-40(11)58(80)74-31-21-20-22-46(74)59(81)71(14)52(37(7)8)57(79)68-50(35(3)4)61(83)69(12)47(33-48(75)66-43-27-25-42(64)26-28-43)60(82)73(16)54(39(10)19-2)62(84)72(53)15/h23-30,35-40,45-47,50-54H,18-22,31-34H2,1-17H3,(H,65,77)(H,66,75)(H,67,78)(H,68,79)/t38?,39?,40-,45+,46+,47+,50+,51+,52+,53+,54+/m1/s1
InChIKey
FBZRAZXMRYNIBO-XKLSZAFKSA-N
Compound name
N-(4-bromophenyl)-2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1278.6263 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1279.6336 341.2
[M+Na]+ 1301.6155 344.2
[M-H]- 1277.6190 332.9
[M+NH4]+ 1296.6601 338.1
[M+K]+ 1317.5895 313.1
[M+H-H2O]+ 1261.6236 312.6
[M+HCOO]- 1323.6245 337.6
[M+CH3COO]- 1337.6402 338.7
[M+Na-2H]- 1299.6010 347.6
[M]+ 1278.6258 353.6
[M]- 1278.6268 353.6
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.