CID 155802290

Dtxsid201319222

Structural Information

Molecular Formula
C45H64N8O8
SMILES
CC[C@@H](C)[C@H](C(=O)O)NC(=O)N[C@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)CC(C)C)C)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4
InChI
InChI=1S/C45H64N8O8/c1-8-28(6)38(44(59)60)52-45(61)50-33-20-14-15-21-46-39(54)34(23-29-16-10-9-11-17-29)48-41(56)36(24-30-25-47-32-19-13-12-18-31(30)32)53(7)43(58)35(22-26(2)3)49-42(57)37(27(4)5)51-40(33)55/h9-13,16-19,25-28,33-38,47H,8,14-15,20-24H2,1-7H3,(H,46,54)(H,48,56)(H,49,57)(H,51,55)(H,59,60)(H2,50,52,61)/t28-,33+,34+,35+,36+,37+,38-/m1/s1
InChIKey
QOCMZEOVWQAOFT-YDCNANBYSA-N
Compound name
(2R,3R)-2-[[(3S,6S,9S,12S,15S)-3-benzyl-6-(1H-indol-3-ylmethyl)-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

844.48474 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.49202 287.4
[M+Na]+ 867.47396 291.7
[M-H]- 843.47746 280.1
[M+NH4]+ 862.51856 286.1
[M+K]+ 883.44790 271.9
[M+H-H2O]+ 827.48200 255.0
[M+HCOO]- 889.48294 286.5
[M+CH3COO]- 903.49859 289.1
[M+Na-2H]- 865.45941 293.3
[M]+ 844.48419 307.7
[M]- 844.48529 307.7
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

No patent data available for this compound.