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]+ 1085.7591 336.3
[M+Na]+ 1107.7410 328.1
[M-H]- 1083.7445 342.8
[M+NH4]+ 1102.7856 337.0
[M+K]+ 1123.7150 328.6
[M+H-H2O]+ 1067.7491 313.2
[M+HCOO]- 1129.7500 335.3
[M+CH3COO]- 1143.7657 335.8
[M+Na-2H]- 1105.7265 384.5
[M]+ 1084.7513 374.1
[M]- 1084.7523 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.