CID 71597712

Llkkllkkc-nh2

Structural Information

Molecular Formula
C51H100N14O9S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N)N
InChI
InChI=1S/C51H100N14O9S/c1-30(2)25-34(56)44(67)62-39(26-31(3)4)49(72)60-35(17-9-13-21-52)45(68)58-37(19-11-15-23-54)47(70)63-41(28-33(7)8)51(74)64-40(27-32(5)6)50(73)61-36(18-10-14-22-53)46(69)59-38(20-12-16-24-55)48(71)65-42(29-75)43(57)66/h30-42,75H,9-29,52-56H2,1-8H3,(H2,57,66)(H,58,68)(H,59,69)(H,60,72)(H,61,73)(H,62,67)(H,63,70)(H,64,74)(H,65,71)/t34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
InChIKey
XJWXRFBOMWYYTK-UTALAWHWSA-N
Compound name
(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1084.7518 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1085.759076 336.3
[M+Na]+ 1107.741018 328.1
[M-H]- 1083.744524 342.8
[M+NH4]+ 1102.785623 337.0
[M+K]+ 1123.714958 328.6
[M+H-H2O]+ 1067.749060 313.2
[M+HCOO]- 1129.750001 335.3
[M+CH3COO]- 1143.765651 335.8
[M+Na-2H]- 1105.726466 384.5
[M]+ 1084.75125142 374.1
[M]- 1084.75234858 374.1
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.