CID 71597782

Mllkkllkkm-nh2

Structural Information

Molecular Formula
C58H113N15O10S2
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](CCSC)C(=O)N)NC(=O)[C@H](CCSC)N
InChI
InChI=1S/C58H113N15O10S2/c1-35(2)31-45(70-50(75)39(63)23-29-84-9)57(82)72-46(32-36(3)4)55(80)69-43(21-13-17-27-61)53(78)67-44(22-14-18-28-62)54(79)71-48(34-38(7)8)58(83)73-47(33-37(5)6)56(81)68-42(20-12-16-26-60)52(77)66-41(19-11-15-25-59)51(76)65-40(49(64)74)24-30-85-10/h35-48H,11-34,59-63H2,1-10H3,(H2,64,74)(H,65,76)(H,66,77)(H,67,78)(H,68,81)(H,69,80)(H,70,75)(H,71,79)(H,72,82)(H,73,83)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
InChIKey
IUKNMSMZWYDXGN-BHEJXMHWSA-N
Compound name
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1243.8236 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1244.8309 360.6
[M+Na]+ 1266.8128 352.5
[M-H]- 1242.8163 368.2
[M+NH4]+ 1261.8574 361.3
[M+K]+ 1282.7868 352.0
[M+H-H2O]+ 1226.8209 337.8
[M+HCOO]- 1288.8218 358.9
[M+CH3COO]- 1302.8375 358.6
[M+Na-2H]- 1264.7983 408.7
[M]+ 1243.8231 397.4
[M]- 1243.8241 397.4
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.