CID 484126

Ksl1

Structural Information

Molecular Formula
C59H108N16O10
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C59H108N16O10/c1-35(2)46(56(82)69-42(26-14-19-31-62)52(78)71-45(34-39-22-10-9-11-23-39)55(81)67-41(50(66)76)25-13-18-30-61)72-54(80)44(28-16-21-33-64)70-57(83)47(36(3)4)74-59(85)49(38(7)8)75-58(84)48(37(5)6)73-53(79)43(27-15-20-32-63)68-51(77)40(65)24-12-17-29-60/h9-11,22-23,35-38,40-49H,12-21,24-34,60-65H2,1-8H3,(H2,66,76)(H,67,81)(H,68,77)(H,69,82)(H,70,83)(H,71,78)(H,72,80)(H,73,79)(H,74,85)(H,75,84)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
InChIKey
AAXZYKGOWKLYEW-CUZNLEPHSA-N
Compound name
(2S)-2,6-diamino-N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

36
Patents

1200.8434 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1201.8507 346.1
[M+Na]+ 1223.8326 334.5
[M-H]- 1199.8361 352.7
[M+NH4]+ 1218.8772 345.0
[M+K]+ 1239.8066 337.1
[M+H-H2O]+ 1183.8407 319.5
[M+HCOO]- 1245.8416 342.8
[M+CH3COO]- 1259.8573 342.9
[M+Na-2H]- 1221.8181 395.5
[M]+ 1200.8429 373.0
[M]- 1200.8439 373.0
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.