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 300.8
[M+Na]+ 1284.6553 294.3
[M-H]- 1260.6588 313.6
[M+NH4]+ 1279.6999 302.9
[M+K]+ 1300.6293 287.3
[M+H-H2O]+ 1244.6634 278.8
[M+HCOO]- 1306.6643 302.3
[M+CH3COO]- 1320.6800 303.6
[M+Na-2H]- 1282.6408 351.9
[M]+ 1261.6656 333.3
[M]- 1261.6666 333.3
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

patents stripe