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

30
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

literature stripe

Patent stripe

patents stripe