CID 5492659

139555-60-5

Structural Information

Molecular Formula
C56H99N11O17S2
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C(=C)C)C(=O)N[C@@H](C(C(C)CS)S)C(=O)N(C(=O)[C@H](COC(C)(C)C)N)[C@@](C(=O)[C@H](C)NC(=O)OC(C)(C)C)(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](COC(C)(C)C)N)C(=O)OC(C)(C)C)N)O
InChI
InChI=1S/C56H99N11O17S2/c1-26(2)21-34(63-45(74)35(22-36(59)69)64-44(73)32(57)23-81-52(9,10)11)42(71)56(50(79)83-54(15,16)17,41(70)29(6)62-51(80)84-55(18,19)20)67(48(77)33(58)24-82-53(12,13)14)49(78)39(40(86)28(5)25-85)66-47(76)38(27(3)4)65-43(72)30(7)61-46(75)37(60)31(8)68/h26,28-35,37-40,68,85-86H,3,21-25,57-58,60H2,1-2,4-20H3,(H2,59,69)(H,61,75)(H,62,80)(H,63,74)(H,64,73)(H,65,72)(H,66,76)/t28?,29-,30-,31+,32-,33-,34-,35-,37-,38-,39-,40?,56-/m0/s1
InChIKey
HYTOPKJUBZLFCJ-IFRSZQCCSA-N
Compound name
tert-butyl (2S,4S)-4-[[(2S)-4-amino-2-[[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-4-oxobutanoyl]amino]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-3-methylbut-3-enoyl]amino]-4-methyl-3,5-bis(sulfanyl)pentanoyl]-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]-6-methyl-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-oxoheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1261.6661 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1262.6734 318.9
[M+Na]+ 1284.6553 330.1
[M+NH4]+ 1279.6999 330.8
[M+K]+ 1300.6293 318.6
[M-H]- 1260.6588 326.0
[M+Na-2H]- 1282.6408 351.7
[M]+ 1261.6656 330.1
[M]- 1261.6666 330.1
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.