CID 484127

Ksl2

Structural Information

Molecular Formula
C67H108N16O10
SMILES
CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C67H108N16O10/c1-43(2)56(83-67(93)57(44(3)4)82-62(88)52(34-18-23-39-72)76-59(85)48(73)30-14-19-35-68)66(92)81-55(42-47-28-12-7-13-29-47)65(91)78-51(33-17-22-38-71)61(87)80-54(41-46-26-10-6-11-27-46)64(90)77-50(32-16-21-37-70)60(86)79-53(40-45-24-8-5-9-25-45)63(89)75-49(58(74)84)31-15-20-36-69/h5-13,24-29,43-44,48-57H,14-23,30-42,68-73H2,1-4H3,(H2,74,84)(H,75,89)(H,76,85)(H,77,90)(H,78,91)(H,79,86)(H,80,87)(H,81,92)(H,82,88)(H,83,93)/t48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1
InChIKey
ZXKMLUVODMGYKV-UHLSBEBOSA-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]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-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

25
Patents

1296.8434 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1297.8507 350.8
[M+Na]+ 1319.8326 341.9
[M-H]- 1295.8361 358.1
[M+NH4]+ 1314.8772 350.7
[M+K]+ 1335.8066 343.9
[M+H-H2O]+ 1279.8407 322.3
[M+HCOO]- 1341.8416 348.4
[M+CH3COO]- 1355.8573 348.3
[M+Na-2H]- 1317.8181 400.9
[M]+ 1296.8429 382.0
[M]- 1296.8439 382.0
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