CID 195824

136105-89-0

Structural Information

Molecular Formula
C45H63N15O11S2
SMILES
C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CN=CC=C4)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N
InChI
InChI=1S/C45H63N15O11S2/c46-34(61)13-12-28-39(66)58-31(21-35(47)62)42(69)59-32(44(71)60-17-6-11-33(60)43(70)56-27(10-5-16-52-45(49)50)38(65)53-23-36(48)63)24-73-72-18-14-37(64)54-29(20-26-9-4-15-51-22-26)40(67)57-30(41(68)55-28)19-25-7-2-1-3-8-25/h1-4,7-9,15,22,27-33H,5-6,10-14,16-21,23-24H2,(H2,46,61)(H2,47,62)(H2,48,63)(H,53,65)(H,54,64)(H,55,68)(H,56,70)(H,57,67)(H,58,66)(H,59,69)(H4,49,50,52)
InChIKey
KEAHYTRPVNOHKL-UHFFFAOYSA-N
Compound name
N-[1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-6,9,12,15,18-pentaoxo-16-(pyridin-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1053.4272 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1054.4345 305.9
[M+Na]+ 1076.4164 314.9
[M+NH4]+ 1071.4610 313.9
[M+K]+ 1092.3904 307.2
[M-H]- 1052.4199 307.9
[M+Na-2H]- 1074.4019 327.7
[M]+ 1053.4267 313.0
[M]- 1053.4277 313.0
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.