CID 129907469

(3s,6s,9s,16s,19s,22s,24s)-9-amino-6-(2-amino-2-oxo-ethyl)-19-(1h-indol-3-ylmethyl)-3-[(1s)-1-methylpropyl]-2,5,8,11,18,21-hexaoxo-24-(4-phenethyltriazol-1-yl)-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide

Structural Information

Molecular Formula
C45H59N13O8
SMILES
CC[C@H](C)[C@H]1C(=O)N2C[C@H](C[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=O)C[C@@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)N)C(=O)N)CC3=CNC4=CC=CC=C43)N5C=C(N=N5)CCC6=CC=CC=C6
InChI
InChI=1S/C45H59N13O8/c1-3-25(2)39-45(66)57-24-29(58-23-28(55-56-58)16-15-26-10-5-4-6-11-26)19-36(57)44(65)53-34(18-27-22-50-32-13-8-7-12-30(27)32)42(63)51-33(40(48)61)14-9-17-49-38(60)20-31(46)41(62)52-35(21-37(47)59)43(64)54-39/h4-8,10-13,22-23,25,29,31,33-36,39,50H,3,9,14-21,24,46H2,1-2H3,(H2,47,59)(H2,48,61)(H,49,60)(H,51,63)(H,52,62)(H,53,65)(H,54,64)/t25-,29-,31-,33-,34-,35-,36-,39-/m0/s1
InChIKey
NAAVGMFRRSVHLV-TWLBLMGDSA-N
Compound name
(3S,6S,9S,16S,19S,22S,24S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

909.46094 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 910.46822 270.8
[M+Na]+ 932.45016 275.6
[M-H]- 908.45366 257.9
[M+NH4]+ 927.49476 268.1
[M+K]+ 948.42410 262.8
[M+H-H2O]+ 892.45820 238.8
[M+HCOO]- 954.45914 268.6
[M+CH3COO]- 968.47479 271.3
[M+Na-2H]- 930.43561 262.3
[M]+ 909.46039 285.0
[M]- 909.46149 285.0
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

No patent data available for this compound.