CID 493003

(2s)-6-amino-n-[(1s)-2-[[(1r)-2-amino-2-oxo-1-(sulfanylmethyl)ethyl]amino]-1-benzyl-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
C55H96N14O10S
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](CC2=CC=CC=C2)C(=O)N[C@@H](CS)C(=O)N
InChI
InChI=1S/C55H96N14O10S/c1-37(2)48-54(78)61-32-18-3-4-19-33-69(35-47(72)63-40(23-11-15-29-57)51(75)66-43(34-38-20-6-5-7-21-38)53(77)67-44(36-80)49(60)73)55(79)42(25-13-17-31-59)65-52(76)41(24-12-16-30-58)64-50(74)39(22-10-14-28-56)62-45(70)26-8-9-27-46(71)68-48/h5-7,20-21,37,39-44,48,80H,3-4,8-19,22-36,56-59H2,1-2H3,(H2,60,73)(H,61,78)(H,62,70)(H,63,72)(H,64,74)(H,65,76)(H,66,75)(H,67,77)(H,68,71)/t39-,40-,41-,42-,43-,44-,48-/m0/s1
InChIKey
IIIGYJGBIWTOQP-NSWSUDTCSA-N
Compound name
(2S)-6-amino-N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-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

1144.7155 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1145.7228 328.7
[M+Na]+ 1167.7047 326.6
[M-H]- 1143.7082 320.3
[M+NH4]+ 1162.7493 325.0
[M+K]+ 1183.6787 311.7
[M+H-H2O]+ 1127.7128 292.6
[M+HCOO]- 1189.7137 324.0
[M+CH3COO]- 1203.7294 325.3
[M+Na-2H]- 1165.6902 351.0
[M]+ 1144.7150 346.4
[M]- 1144.7160 346.4
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.