CID 472293

Tert-butyl n-[(3s,7s,10s,26s)-3,7-dibenzyl-26-carbamoyl-6-hydroxy-2,9,16,20-tetraoxo-1,4,8,15,21-pentazacyclohexacos-10-yl]carbamate

Structural Information

Molecular Formula
C41H61N7O8
SMILES
CC(C)(C)OC(=O)N[C@H]1CCCCNC(=O)CCCC(=O)NCCCC[C@H](NC(=O)[C@@H](NCC([C@@H](NC1=O)CC2=CC=CC=C2)O)CC3=CC=CC=C3)C(=O)N
InChI
InChI=1S/C41H61N7O8/c1-41(2,3)56-40(55)48-31-20-11-13-24-44-36(51)22-14-21-35(50)43-23-12-10-19-30(37(42)52)46-39(54)33(26-29-17-8-5-9-18-29)45-27-34(49)32(47-38(31)53)25-28-15-6-4-7-16-28/h4-9,15-18,30-34,45,49H,10-14,19-27H2,1-3H3,(H2,42,52)(H,43,50)(H,44,51)(H,46,54)(H,47,53)(H,48,55)/t30-,31-,32-,33-,34?/m0/s1
InChIKey
SCBLDVVPBXTBET-WRZQQXOWSA-N
Compound name
tert-butyl N-[(3S,7S,10S,26S)-3,7-dibenzyl-26-carbamoyl-6-hydroxy-2,9,16,20-tetraoxo-1,4,8,15,21-pentazacyclohexacos-10-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

779.4582 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.46548 271.7
[M+Na]+ 802.44742 275.0
[M-H]- 778.45092 260.7
[M+NH4]+ 797.49202 268.4
[M+K]+ 818.42136 254.5
[M+H-H2O]+ 762.45546 235.5
[M+HCOO]- 824.45640 269.4
[M+CH3COO]- 838.47205 272.5
[M+Na-2H]- 800.43287 278.6
[M]+ 779.45765 280.7
[M]- 779.45875 280.7
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.