CID 44129692

Cyt-1010

Structural Information

Molecular Formula
C35H40N6O5
SMILES
C1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C1)NC(=O)[C@H](CC2=CC=C(C=C2)O)N)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5
InChI
InChI=1S/C35H40N6O5/c36-27(18-23-13-15-25(42)16-14-23)32(43)39-29-12-6-7-17-37-33(44)30(19-22-8-2-1-3-9-22)40-35(46)31(41-34(29)45)20-24-21-38-28-11-5-4-10-26(24)28/h1-5,8-11,13-16,21,27,29-31,38,42H,6-7,12,17-20,36H2,(H,37,44)(H,39,43)(H,40,46)(H,41,45)/t27-,29+,30-,31-/m0/s1
InChIKey
CFVGCGXJRNVTFP-LYXINOJLSA-N
Compound name
(2S)-2-amino-N-[(3S,6S,9R)-3-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

624.306 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.31328 242.9
[M+Na]+ 647.29522 250.5
[M+NH4]+ 642.33982 242.2
[M+K]+ 663.26916 248.3
[M-H]- 623.29872 246.5
[M+Na-2H]- 645.28067 246.2
[M]+ 624.30545 243.8
[M]- 624.30655 243.8
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