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

3
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

patents stripe