CID 5311026

Bim 23268

Structural Information

Molecular Formula
C54H67N11O9S2
SMILES
C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)N)C(=O)N)CC6=CC=CC=C6)O
InChI
InChI=1S/C54H67N11O9S2/c1-32(66)46-54(74)63-43(27-35-19-9-4-10-20-35)52(72)64-45(47(57)67)31-76-75-30-38(56)48(68)60-41(25-33-15-5-2-6-16-33)50(70)61-42(26-34-17-7-3-8-18-34)51(71)62-44(28-36-29-58-39-22-12-11-21-37(36)39)53(73)59-40(49(69)65-46)23-13-14-24-55/h2-12,15-22,29,32,38,40-46,58,66H,13-14,23-28,30-31,55-56H2,1H3,(H2,57,67)(H,59,73)(H,60,68)(H,61,70)(H,62,71)(H,63,74)(H,64,72)(H,65,69)/t32-,38+,40+,41+,42+,43+,44-,45+,46+/m1/s1
InChIKey
JNMPZUZCPFIJGJ-OCZUONHDSA-N
Compound name
(4R,7S,10S,13S,16R,19S,22S,25R)-25-amino-13-(4-aminobutyl)-7,19,22-tribenzyl-10-[(1R)-1-hydroxyethyl]-16-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

54
Patents

1077.4564 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1078.4637 324.1
[M+Na]+ 1100.4456 331.7
[M+NH4]+ 1095.4902 329.3
[M+K]+ 1116.4196 327.7
[M-H]- 1076.4491 324.5
[M+Na-2H]- 1098.4311 339.7
[M]+ 1077.4559 328.6
[M]- 1077.4569 328.6
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