CID 3563639

60786-59-6

Structural Information

Molecular Formula
C39H61N11O12S2
SMILES
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)C(C)O
InChI
InChI=1S/C39H61N11O12S2/c1-6-19(4)31-38(61)50-32(20(5)51)39(62)47-26(13-28(41)53)36(59)48-27(35(58)44-15-30(55)45-24(11-18(2)3)34(57)43-14-29(42)54)17-64-63-16-23(40)33(56)46-25(37(60)49-31)12-21-7-9-22(52)10-8-21/h7-10,18-20,23-27,31-32,51-52H,6,11-17,40H2,1-5H3,(H2,41,53)(H2,42,54)(H,43,57)(H,44,58)(H,45,55)(H,46,56)(H,47,62)(H,48,59)(H,49,60)(H,50,61)
InChIKey
XQAKKLKDUOWUIU-UHFFFAOYSA-N
Compound name
19-amino-7-(2-amino-2-oxoethyl)-N-[2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-13-butan-2-yl-10-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

0
Patents

939.3943 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 940.40158 297.1
[M+Na]+ 962.38352 297.6
[M-H]- 938.38702 292.1
[M+NH4]+ 957.42812 295.8
[M+K]+ 978.35746 282.0
[M+H-H2O]+ 922.39156 267.1
[M+HCOO]- 984.39250 295.6
[M+CH3COO]- 998.40815 297.7
[M+Na-2H]- 960.36897 318.5
[M]+ 939.39375 321.6
[M]- 939.39485 321.6
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.