CID 73109880

Ctap-iii

Structural Information

Molecular Formula
C51H71N13O11S2
SMILES
CC(C(C(=O)N)NC(=O)C(C(C)(C)S)NC(=O)C(C(C)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CS)NC(=O)C(CC4=CC=CC=C4)N)O
InChI
InChI=1S/C51H71N13O11S2/c1-26(65)39(42(53)68)62-49(75)41(51(3,4)77)64-48(74)40(27(2)66)63-44(70)35(15-10-20-56-50(54)55)58-46(72)37(23-30-24-57-34-14-9-8-13-32(30)34)60-45(71)36(22-29-16-18-31(67)19-17-29)59-47(73)38(25-76)61-43(69)33(52)21-28-11-6-5-7-12-28/h5-9,11-14,16-19,24,26-27,33,35-41,57,65-67,76-77H,10,15,20-23,25,52H2,1-4H3,(H2,53,68)(H,58,72)(H,59,73)(H,60,71)(H,61,69)(H,62,75)(H,63,70)(H,64,74)(H4,54,55,56)
InChIKey
GLWPFSWTTGSQRY-UHFFFAOYSA-N
Compound name
N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methyl-3-sulfanylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

207
References

0
Patents

1105.4838 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1106.4911 318.0
[M+Na]+ 1128.4730 330.1
[M+NH4]+ 1123.5176 330.2
[M+K]+ 1144.4470 317.5
[M-H]- 1104.4765 325.1
[M+Na-2H]- 1126.4585 347.7
[M]+ 1105.4833 329.5
[M]- 1105.4843 329.5
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.