CID 71597453

Mkkllkkllm

Structural Information

Molecular Formula
C58H112N14O11S2
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](CCSC)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)N
InChI
InChI=1S/C58H112N14O11S2/c1-35(2)31-45(71-56(80)47(33-37(5)6)69-52(76)42(21-13-17-27-61)65-50(74)40(19-11-15-25-59)64-49(73)39(63)23-29-84-9)54(78)67-41(20-12-16-26-60)51(75)66-43(22-14-18-28-62)53(77)70-48(34-38(7)8)57(81)72-46(32-36(3)4)55(79)68-44(58(82)83)24-30-85-10/h35-48H,11-34,59-63H2,1-10H3,(H,64,73)(H,65,74)(H,66,75)(H,67,78)(H,68,79)(H,69,76)(H,70,77)(H,71,80)(H,72,81)(H,82,83)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
InChIKey
LBRVCCQZKODCBL-BHEJXMHWSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1244.8076 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1245.8149 359.8
[M+Na]+ 1267.7968 351.6
[M-H]- 1243.8003 367.7
[M+NH4]+ 1262.8414 360.5
[M+K]+ 1283.7708 350.5
[M+H-H2O]+ 1227.8049 336.8
[M+HCOO]- 1289.8058 358.2
[M+CH3COO]- 1303.8215 358.0
[M+Na-2H]- 1265.7823 407.4
[M]+ 1244.8071 396.3
[M]- 1244.8081 396.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.