CID 492508

Ac-glu-asp-val-val-pro-azanval-ser-met-ser-oh

Structural Information

Molecular Formula
C41H68N10O17S
SMILES
CCCN(C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C
InChI
InChI=1S/C41H68N10O17S/c1-8-14-51(41(68)46-26(18-52)36(62)43-24(13-16-69-7)34(60)45-27(19-53)40(66)67)49-37(63)28-10-9-15-50(28)39(65)32(21(4)5)48-38(64)31(20(2)3)47-35(61)25(17-30(57)58)44-33(59)23(42-22(6)54)11-12-29(55)56/h20-21,23-28,31-32,52-53H,8-19H2,1-7H3,(H,42,54)(H,43,62)(H,44,59)(H,45,60)(H,46,68)(H,47,61)(H,48,64)(H,49,63)(H,55,56)(H,57,58)(H,66,67)/t23-,24-,25-,26-,27-,28-,31-,32-/m0/s1
InChIKey
MKXMOJQGHUFRKI-CNLVDLIBSA-N
Compound name
(4S)-4-acetamido-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl-propylamino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1004.4485 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1005.4558 304.5
[M+Na]+ 1027.4377 294.6
[M-H]- 1003.4412 312.0
[M+NH4]+ 1022.4823 304.5
[M+K]+ 1043.4117 294.9
[M+H-H2O]+ 987.44576 280.7
[M+HCOO]- 1049.4467 303.8
[M+CH3COO]- 1063.4624 305.4
[M+Na-2H]- 1025.4232 343.2
[M]+ 1004.4480 334.1
[M]- 1004.4490 334.1
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.