CID 71596732

Vtigkegtlt

Structural Information

Molecular Formula
C44H79N11O16
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C44H79N11O16/c1-10-22(6)33(53-43(69)35(24(8)57)54-40(66)32(46)21(4)5)41(67)48-18-29(59)49-26(13-11-12-16-45)38(64)50-27(14-15-31(61)62)37(63)47-19-30(60)52-34(23(7)56)42(68)51-28(17-20(2)3)39(65)55-36(25(9)58)44(70)71/h20-28,32-36,56-58H,10-19,45-46H2,1-9H3,(H,47,63)(H,48,67)(H,49,59)(H,50,64)(H,51,68)(H,52,60)(H,53,69)(H,54,66)(H,55,65)(H,61,62)(H,70,71)/t22-,23+,24+,25+,26-,27-,28-,32-,33-,34-,35-,36-/m0/s1
InChIKey
FOJVDJORVVDCSU-LOMWYSIESA-N
Compound name
(4S)-4-[[(2S)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1017.5706 Da
Monoisotopic Mass

-7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1018.5779 315.1
[M+Na]+ 1040.5598 301.8
[M-H]- 1016.5633 323.0
[M+NH4]+ 1035.6044 313.7
[M+K]+ 1056.5338 302.5
[M+H-H2O]+ 1000.5679 290.0
[M+HCOO]- 1062.5688 312.7
[M+CH3COO]- 1076.5845 313.9
[M+Na-2H]- 1038.5453 359.7
[M]+ 1017.5701 338.0
[M]- 1017.5711 338.0
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.