CID 122080

Cyclosomatostatin

Structural Information

Molecular Formula
C44H57N7O6
SMILES
C[C@H]([C@H]1C(=O)NCCCCCCC(=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)OCC5=CC=CC=C5
InChI
InChI=1S/C44H57N7O6/c1-30(57-29-32-18-8-5-9-19-32)40-44(56)46-25-15-3-2-10-23-39(52)48-37(26-31-16-6-4-7-17-31)42(54)50-38(27-33-28-47-35-21-12-11-20-34(33)35)43(55)49-36(41(53)51-40)22-13-14-24-45/h4-9,11-12,16-21,28,30,36-38,40,47H,2-3,10,13-15,22-27,29,45H2,1H3,(H,46,56)(H,48,52)(H,49,55)(H,50,54)(H,51,53)/t30-,36+,37+,38-,40+/m1/s1
InChIKey
YHVHQZYJGWGAKN-ZUWUZHNASA-N
Compound name
(3S,6S,9R,12S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazacycloicosane-2,5,8,11,14-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

49
References

168
Patents

779.437 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.44428 268.1
[M+Na]+ 802.42622 275.0
[M-H]- 778.42972 257.6
[M+NH4]+ 797.47082 266.5
[M+K]+ 818.40016 251.1
[M+H-H2O]+ 762.43426 255.6
[M+HCOO]- 824.43520 267.5
[M+CH3COO]- 838.45085 270.5
[M+Na-2H]- 800.41167 268.1
[M]+ 779.43645 282.1
[M]- 779.43755 282.1
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