CID 129900952

Gtiifgfg

Structural Information

Molecular Formula
C40H56N8O9
SMILES
CCC(C)[C@@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)CC)C(C)O)CC2=CC=CC=C2)CC3=CC=CC=C3
InChI
InChI=1S/C40H56N8O9/c1-6-23(3)33-38(55)45-29(19-27-16-12-9-13-17-27)37(54)43-22-31(51)44-28(18-26-14-10-8-11-15-26)36(53)42-20-30(50)41-21-32(52)46-35(25(5)49)40(57)48-34(24(4)7-2)39(56)47-33/h8-17,23-25,28-29,33-35,49H,6-7,18-22H2,1-5H3,(H,41,50)(H,42,53)(H,43,54)(H,44,51)(H,45,55)(H,46,52)(H,47,56)(H,48,57)/t23?,24?,25?,28-,29-,33+,34-,35-/m0/s1
InChIKey
WXWINKBXSHKMAQ-XJDRWWRCSA-N
Compound name
(3S,6R,9S,12S,21S)-3,21-dibenzyl-6,9-di(butan-2-yl)-12-(1-hydroxyethyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

792.41705 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.42433 267.3
[M+Na]+ 815.40627 269.8
[M-H]- 791.40977 253.0
[M+NH4]+ 810.45087 262.6
[M+K]+ 831.38021 244.5
[M+H-H2O]+ 775.41431 233.5
[M+HCOO]- 837.41525 263.7
[M+CH3COO]- 851.43090 266.9
[M+Na-2H]- 813.39172 265.2
[M]+ 792.41650 272.9
[M]- 792.41760 272.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.