CID 492999

(2s)-6-amino-n-[(1s)-2-[[(1r)-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]amino]-1-(hydroxymethyl)-2-oxo-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
C49H92N14O11S
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](CO)C(=O)N[C@@H](CS)C(=O)N
InChI
InChI=1S/C49H92N14O11S/c1-32(2)42-48(73)55-27-15-3-4-16-28-63(29-41(67)57-34(18-8-12-24-51)45(70)60-37(30-64)47(72)61-38(31-75)43(54)68)49(74)36(20-10-14-26-53)59-46(71)35(19-9-13-25-52)58-44(69)33(17-7-11-23-50)56-39(65)21-5-6-22-40(66)62-42/h32-38,42,64,75H,3-31,50-53H2,1-2H3,(H2,54,68)(H,55,73)(H,56,65)(H,57,67)(H,58,69)(H,59,71)(H,60,70)(H,61,72)(H,62,66)/t33-,34-,35-,36-,37-,38-,42-/m0/s1
InChIKey
SSSFDNKHYJJKLU-GPHUSYHNSA-N
Compound name
(2S)-6-amino-N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-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

1084.6791 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1085.6864 317.3
[M+Na]+ 1107.6683 313.1
[M-H]- 1083.6718 307.6
[M+NH4]+ 1102.7129 312.5
[M+K]+ 1123.6423 299.9
[M+H-H2O]+ 1067.6764 282.6
[M+HCOO]- 1129.6773 311.8
[M+CH3COO]- 1143.6930 313.4
[M+Na-2H]- 1105.6538 338.8
[M]+ 1084.6786 328.7
[M]- 1084.6796 328.7
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.