CID 129907411

(3s,6s,9s,12s,21s,24r,26s,28s)-12-amino-6,9-bis(2-amino-2-oxo-ethyl)-24-(1h-indol-3-ylmethyl)-3-[(1s)-1-methylpropyl]-2,5,8,11,15,23,25-heptaoxo-28-(4-phenethyltriazol-1-yl)-1,4,7,10,16,22,24-heptazabicyclo[24.3.0]nonacosane-21-carboxamide

Structural Information

Molecular Formula
C50H67N15O10
SMILES
CC[C@H](C)[C@H]1C(=O)N2C[C@H](C[C@H]2C(=O)N(C(=O)N[C@@H](CCCCNC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)CC(=O)N)N)C(=O)N)CC3=CNC4=CC=CC=C43)N5C=C(N=N5)CCC6=CC=CC=C6
InChI
InChI=1S/C50H67N15O10/c1-3-28(2)43-49(74)63-27-32(65-26-31(61-62-65)17-16-29-11-5-4-6-12-29)21-39(63)48(73)64(25-30-24-56-35-14-8-7-13-33(30)35)50(75)59-36(44(54)69)15-9-10-20-55-42(68)19-18-34(51)45(70)57-37(22-40(52)66)46(71)58-38(23-41(53)67)47(72)60-43/h4-8,11-14,24,26,28,32,34,36-39,43,56H,3,9-10,15-23,25,27,51H2,1-2H3,(H2,52,66)(H2,53,67)(H2,54,69)(H,55,68)(H,57,70)(H,58,71)(H,59,75)(H,60,72)/t28-,32-,34-,36-,37-,38-,39-,43-/m0/s1
InChIKey
ARIODBZFMMGVLO-MHOVCSOASA-N
Compound name
(3S,6S,9S,12S,21S,26S,28S)-12-amino-6,9-bis(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-24-(1H-indol-3-ylmethyl)-2,5,8,11,15,23,25-heptaoxo-28-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,10,16,22,24-heptazabicyclo[24.3.0]nonacosane-21-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1037.5195 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1038.5268 280.7
[M+Na]+ 1060.5087 284.2
[M-H]- 1036.5122 267.8
[M+NH4]+ 1055.5533 277.4
[M+K]+ 1076.4827 270.9
[M+H-H2O]+ 1020.5168 247.3
[M+HCOO]- 1082.5177 277.6
[M+CH3COO]- 1096.5334 279.8
[M+Na-2H]- 1058.4942 274.5
[M]+ 1037.5190 294.7
[M]- 1037.5200 294.7
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.