CID 461382

(3r,6s,9s,15s,18s,21s,24s,27s,30s)-21-(2-chloroethyl)-9,24,27-triisopropyl-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-15,18-disec-butyl-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontane-2,5,8,11,14,17,20,23,26,29-decone

Structural Information

Molecular Formula
C57H92ClN9O12
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)CCCl)C)C(C)C)C(C)C)C)C)CC3=CC=C(C=C3)OC)C(C)C)C
InChI
InChI=1S/C57H92ClN9O12/c1-18-35(9)47-49(69)59-31-43(68)63(13)45(33(5)6)50(70)60-40(30-38-23-25-39(78-17)26-24-38)57(77)79-37(11)52(72)67-29-21-20-22-42(67)54(74)64(14)46(34(7)8)51(71)61-44(32(3)4)55(75)62(12)41(27-28-58)53(73)66(16)48(36(10)19-2)56(76)65(47)15/h23-26,32-37,40-42,44-48H,18-22,27-31H2,1-17H3,(H,59,69)(H,60,70)(H,61,71)/t35?,36?,37-,40+,41+,42+,44+,45+,46+,47+,48+/m1/s1
InChIKey
GLGQWBDSLOFOCQ-PEMMLLEPSA-N
Compound name
(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-di(butan-2-yl)-21-(2-chloroethyl)-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontane-2,5,8,11,14,17,20,23,26,29-decone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1129.6554 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1130.6627 316.0
[M+Na]+ 1152.6446 319.0
[M-H]- 1128.6481 305.3
[M+NH4]+ 1147.6892 312.1
[M+K]+ 1168.6186 285.6
[M+H-H2O]+ 1112.6527 287.4
[M+HCOO]- 1174.6536 312.3
[M+CH3COO]- 1188.6693 314.3
[M+Na-2H]- 1150.6301 320.7
[M]+ 1129.6549 324.5
[M]- 1129.6559 324.5
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.