CID 493006

(2s)-n-[(1r)-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]-2-[[(2s)-6-amino-2-[[2-[(3s,6s,9s,18s)-3,6,9-tris(4-aminobutyl)-18-isopropyl-2,5,8,11,16,19-hexaoxo-1,4,7,10,17,20-hexazacyclohexacos-1-yl]acetyl]amino]hexanoyl]amino]butanediamide

Structural Information

Molecular Formula
C50H93N15O11S
SMILES
CC(C)[C@H]1C(=O)NCCCCCCN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCC(=O)N1)CCCCN)CCCCN)CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N
InChI
InChI=1S/C50H93N15O11S/c1-32(2)43-49(75)57-27-15-3-4-16-28-65(30-42(69)59-34(18-8-12-24-52)46(72)62-37(29-39(55)66)48(74)63-38(31-77)44(56)70)50(76)36(20-10-14-26-54)61-47(73)35(19-9-13-25-53)60-45(71)33(17-7-11-23-51)58-40(67)21-5-6-22-41(68)64-43/h32-38,43,77H,3-31,51-54H2,1-2H3,(H2,55,66)(H2,56,70)(H,57,75)(H,58,67)(H,59,69)(H,60,71)(H,61,73)(H,62,72)(H,63,74)(H,64,68)/t33-,34-,35-,36-,37-,38-,43-/m0/s1
InChIKey
LCHUWSZENYHSEF-RMIDTDPDSA-N
Compound name
(2S)-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S)-6-amino-2-[[2-[(3S,6S,9S,18S)-3,6,9-tris(4-aminobutyl)-2,5,8,11,16,19-hexaoxo-18-propan-2-yl-1,4,7,10,17,20-hexazacyclohexacos-1-yl]acetyl]amino]hexanoyl]amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1111.69 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1112.6973 319.6
[M+Na]+ 1134.6792 314.5
[M-H]- 1110.6827 310.8
[M+NH4]+ 1129.7238 314.9
[M+K]+ 1150.6532 302.4
[M+H-H2O]+ 1094.6873 284.7
[M+HCOO]- 1156.6882 314.0
[M+CH3COO]- 1170.7039 315.4
[M+Na-2H]- 1132.6647 343.6
[M]+ 1111.6895 332.0
[M]- 1111.6905 332.0
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.