CID 485576

Ac-asp-d-glu-leu-glu-cha-cys-pro-cha-asp-nh2

Structural Information

Molecular Formula
C50H80N10O17S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CC(=O)O)C(=O)N)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C50H80N10O17S/c1-26(2)20-33(56-44(71)30(15-17-38(61)62)53-43(70)29(51)23-40(65)66)46(73)54-31(16-18-39(63)64)45(72)57-34(21-27-10-5-3-6-11-27)48(75)59-36(25-78)50(77)60-19-9-14-37(60)49(76)58-35(22-28-12-7-4-8-13-28)47(74)55-32(42(52)69)24-41(67)68/h26-37,78H,3-25,51H2,1-2H3,(H2,52,69)(H,53,70)(H,54,73)(H,55,74)(H,56,71)(H,57,72)(H,58,76)(H,59,75)(H,61,62)(H,63,64)(H,65,66)(H,67,68)/t29-,30+,31-,32-,33-,34-,35-,36-,37-/m0/s1
InChIKey
BGNYQVYYPUUAHC-KPMFTHRUSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1124.5424 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1125.5497 319.2
[M+Na]+ 1147.5316 308.4
[M-H]- 1123.5351 326.5
[M+NH4]+ 1142.5762 318.7
[M+K]+ 1163.5056 310.8
[M+H-H2O]+ 1107.5397 292.3
[M+HCOO]- 1169.5406 317.6
[M+CH3COO]- 1183.5563 318.8
[M+Na-2H]- 1145.5171 359.4
[M]+ 1124.5419 346.2
[M]- 1124.5429 346.2
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.