CID 88944400

Chembl3977876

Structural Information

Molecular Formula
C48H65N15O9
SMILES
CCCC[C@@H](C(=O)N[C@H]1CCC(=O)NC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N)NC(=O)C
InChI
InChI=1S/C48H65N15O9/c1-3-4-14-33(57-27(2)64)42(67)59-35-17-18-40(65)55-25-39(47(72)60-36(41(49)66)21-29-23-54-32-15-9-8-13-31(29)32)63-43(68)34(16-10-19-53-48(50)51)58-45(70)37(20-28-11-6-5-7-12-28)61-46(71)38(62-44(35)69)22-30-24-52-26-56-30/h5-9,11-13,15,23-24,26,33-39,54H,3-4,10,14,16-22,25H2,1-2H3,(H2,49,66)(H,52,56)(H,55,65)(H,57,64)(H,58,70)(H,59,67)(H,60,72)(H,61,71)(H,62,69)(H,63,68)(H4,50,51,53)/t33-,34-,35-,36-,37+,38-,39-/m0/s1
InChIKey
KPDWCDURFGPKLY-PDBPWWFNSA-N
Compound name
(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-5,8,11,14,18-pentaoxo-1,4,7,10,13-pentazacyclooctadecane-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

995.509 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 996.51628 296.8
[M+Na]+ 1018.4982 297.5
[M-H]- 994.50172 287.6
[M+NH4]+ 1013.5428 294.3
[M+K]+ 1034.4722 287.8
[M+H-H2O]+ 978.50626 262.8
[M+HCOO]- 1040.5072 293.9
[M+CH3COO]- 1054.5229 295.8
[M+Na-2H]- 1016.4837 304.9
[M]+ 995.50845 318.4
[M]- 995.50955 318.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe