CID 462492

Schembl31386571

Structural Information

Molecular Formula
C58H88N8O11
SMILES
CC(C)C[C@H]1C(=O)N([C@H](C(=O)O[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N2CCCC2C(=O)N[C@H](C(=O)N([C@H](C(=O)N1)C(C)C)C)C(C)C)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C)C(C)C)C(C)(C)O)C
InChI
InChI=1S/C58H88N8O11/c1-33(2)30-40-53(71)65(16)48(58(11,12)76)57(75)77-47(37(9)10)56(74)64(15)46(36(7)8)51(69)60-41(31-38-24-19-17-20-25-38)52(70)62(13)43(32-39-26-21-18-22-27-39)54(72)66-29-23-28-42(66)49(67)61-44(34(3)4)55(73)63(14)45(35(5)6)50(68)59-40/h17-22,24-27,33-37,40-48,76H,23,28-32H2,1-16H3,(H,59,68)(H,60,69)(H,61,67)/t40-,41-,42?,43-,44-,45-,46-,47-,48+/m0/s1
InChIKey
IDERRMOEBWGLBD-JNABOVNPSA-N
Compound name
(3S,6S,9S,12S,15S,18S,21S,24S)-3,6-dibenzyl-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,12,21,24-tetra(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1072.6572 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1073.6645 313.9
[M+Na]+ 1095.6464 319.3
[M-H]- 1071.6499 306.4
[M+NH4]+ 1090.6910 311.9
[M+K]+ 1111.6204 289.9
[M+H-H2O]+ 1055.6545 283.8
[M+HCOO]- 1117.6554 312.0
[M+CH3COO]- 1131.6711 314.0
[M+Na-2H]- 1093.6319 316.8
[M]+ 1072.6567 328.0
[M]- 1072.6577 328.0
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.