CID 461373

129837-06-5

Structural Information

Molecular Formula
C65H107N9O14
SMILES
CCCCCCCCOC(=O)C[C@H]1C(=O)N([C@H](C(=O)N([C@H](C(=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)N1C)C(C)C)C(C)C)C)C)CC3=CC=C(C=C3)OC)C(C)C)C)[C@@H](C)CC)C)[C@@H](C)CC)C
InChI
InChI=1S/C65H107N9O14/c1-19-22-23-24-25-28-35-87-51(76)37-49-62(82)73(17)56(43(11)21-3)64(84)72(16)55(42(10)20-2)57(77)66-38-50(75)70(14)53(40(6)7)58(78)67-47(36-45-30-32-46(86-18)33-31-45)65(85)88-44(12)60(80)74-34-27-26-29-48(74)61(81)71(15)54(41(8)9)59(79)68-52(39(4)5)63(83)69(49)13/h30-33,39-44,47-49,52-56H,19-29,34-38H2,1-18H3,(H,66,77)(H,67,78)(H,68,79)/t42-,43-,44+,47-,48-,49-,52-,53-,54-,55-,56-/m0/s1
InChIKey
KEJFHUSSUDKRMW-ZIAUEMQISA-N
Compound name
octyl 2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-bis[(2S)-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]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1237.7937 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1238.8010 345.2
[M+Na]+ 1260.7829 347.1
[M-H]- 1236.7864 335.3
[M+NH4]+ 1255.8275 340.9
[M+K]+ 1276.7569 312.9
[M+H-H2O]+ 1220.7910 315.6
[M+HCOO]- 1282.7919 340.5
[M+CH3COO]- 1296.8076 341.7
[M+Na-2H]- 1258.7684 349.8
[M]+ 1237.7932 353.5
[M]- 1237.7942 353.5
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.