CID 16728561

(2s)-2-[[(3s,6s,9s,12s,15s)-3-benzyl-6-(1h-indol-3-ylmethyl)-9-isobutyl-7-methyl-2,5,8,11,14-pentaoxo-12-sec-butyl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methyl-pentanoic acid

Structural Information

Molecular Formula
C46H66N8O8
SMILES
CCC(C)[C@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)NCCCC[C@@H](C(=O)N1)NC(=O)N[C@@H](C(C)CC)C(=O)O)CC2=CC=CC=C2)CC3=CNC4=CC=CC=C43)C)CC(C)C
InChI
InChI=1S/C46H66N8O8/c1-8-28(5)38-43(58)50-36(23-27(3)4)44(59)54(7)37(25-31-26-48-33-20-14-13-19-32(31)33)42(57)49-35(24-30-17-11-10-12-18-30)40(55)47-22-16-15-21-34(41(56)52-38)51-46(62)53-39(45(60)61)29(6)9-2/h10-14,17-20,26-29,34-39,48H,8-9,15-16,21-25H2,1-7H3,(H,47,55)(H,49,57)(H,50,58)(H,52,56)(H,60,61)(H2,51,53,62)/t28?,29?,34-,35-,36-,37-,38-,39-/m0/s1
InChIKey
CLAPAZQQSRVIAI-AXACFYMQSA-N
Compound name
(2S)-2-[[(3S,6S,9S,12S,15S)-3-benzyl-12-butan-2-yl-6-(1H-indol-3-ylmethyl)-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

858.50037 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.50765 290.1
[M+Na]+ 881.48959 294.4
[M-H]- 857.49309 282.8
[M+NH4]+ 876.53419 288.7
[M+K]+ 897.46353 274.4
[M+H-H2O]+ 841.49763 257.6
[M+HCOO]- 903.49857 289.1
[M+CH3COO]- 917.51422 291.6
[M+Na-2H]- 879.47504 296.1
[M]+ 858.49982 310.4
[M]- 858.50092 310.4
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.