CID 493009

(2s)-6-amino-n-[(1r)-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]-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]hexanamide

Structural Information

Molecular Formula
C46H87N13O9S
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](CS)C(=O)N
InChI
InChI=1S/C46H87N13O9S/c1-31(2)40-45(67)52-27-15-3-4-16-28-59(29-39(62)54-33(18-8-12-24-48)43(65)57-36(30-69)41(51)63)46(68)35(20-10-14-26-50)56-44(66)34(19-9-13-25-49)55-42(64)32(17-7-11-23-47)53-37(60)21-5-6-22-38(61)58-40/h31-36,40,69H,3-30,47-50H2,1-2H3,(H2,51,63)(H,52,67)(H,53,60)(H,54,62)(H,55,64)(H,56,66)(H,57,65)(H,58,61)/t32-,33-,34-,35-,36-,40-/m0/s1
InChIKey
NXLOTUBBGKEGEH-UBDRFKNBSA-N
Compound name
(2S)-6-amino-N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-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]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

997.64703 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 998.65431 311.4
[M+Na]+ 1020.6362 309.2
[M-H]- 996.63975 300.0
[M+NH4]+ 1015.6809 306.9
[M+K]+ 1036.6102 294.4
[M+H-H2O]+ 980.64429 277.2
[M+HCOO]- 1042.6452 306.5
[M+CH3COO]- 1056.6609 308.3
[M+Na-2H]- 1018.6217 329.3
[M]+ 997.64648 324.1
[M]- 997.64758 324.1
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.