CID 461388

2-[(3r,6s,9s,15s,18s,21s,24s,27s,30s)-6-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-9,24,27-triisopropyl-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15,18-disec-butyl-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid

Structural Information

Molecular Formula
C63H94ClN9O14
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)O)C)C(C)C)C(C)C)C)C)CC3=CC=C(C=C3)OCC4=CC=C(C=C4)Cl)C(C)C)C
InChI
InChI=1S/C63H94ClN9O14/c1-17-38(9)53-55(77)65-33-48(74)69(13)51(36(5)6)56(78)66-45(31-41-24-28-44(29-25-41)86-34-42-22-26-43(64)27-23-42)63(85)87-40(11)58(80)73-30-20-19-21-46(73)59(81)70(14)52(37(7)8)57(79)67-50(35(3)4)61(83)68(12)47(32-49(75)76)60(82)72(16)54(39(10)18-2)62(84)71(53)15/h22-29,35-40,45-47,50-54H,17-21,30-34H2,1-16H3,(H,65,77)(H,66,78)(H,67,79)(H,75,76)/t38?,39?,40-,45+,46+,47+,50+,51+,52+,53+,54+/m1/s1
InChIKey
DZMQRLIPKFHOLL-XKLSZAFKSA-N
Compound name
2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-di(butan-2-yl)-6-[[4-[(4-chlorophenyl)methoxy]phenyl]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]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1235.6609 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1236.6682 322.3
[M+Na]+ 1258.6501 326.1
[M-H]- 1234.6536 314.0
[M+NH4]+ 1253.6947 319.4
[M+K]+ 1274.6241 292.6
[M+H-H2O]+ 1218.6582 293.0
[M+HCOO]- 1280.6591 319.4
[M+CH3COO]- 1294.6748 321.1
[M+Na-2H]- 1256.6356 329.3
[M]+ 1235.6604 335.4
[M]- 1235.6614 335.4
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.