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 336.5
[M+Na]+ 1128.4730 335.8
[M-H]- 1104.4765 345.7
[M+NH4]+ 1123.5176 340.6
[M+K]+ 1144.4470 335.4
[M+H-H2O]+ 1088.4811 311.7
[M+HCOO]- 1150.4820 338.8
[M+CH3COO]- 1164.4977 339.2
[M+Na-2H]- 1126.4585 377.6
[M]+ 1105.4833 387.9
[M]- 1105.4843 387.9
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.