CID 5480947

Aeamsqvt

Structural Information

Molecular Formula
C33H57N9O14S
SMILES
C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)N)O
InChI
InChI=1S/C33H57N9O14S/c1-14(2)24(32(54)42-25(17(5)44)33(55)56)41-30(52)18(7-9-22(35)45)39-31(53)21(13-43)40-29(51)20(11-12-57-6)38-27(49)16(4)36-28(50)19(8-10-23(46)47)37-26(48)15(3)34/h14-21,24-25,43-44H,7-13,34H2,1-6H3,(H2,35,45)(H,36,50)(H,37,48)(H,38,49)(H,39,53)(H,40,51)(H,41,52)(H,42,54)(H,46,47)(H,55,56)/t15-,16-,17+,18-,19-,20-,21-,24-,25-/m0/s1
InChIKey
SGQDOVIIRXNGAW-RIDNTKEMSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

835.3746 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 836.38188 277.3
[M+Na]+ 858.36382 269.9
[M-H]- 834.36732 284.0
[M+NH4]+ 853.40842 278.6
[M+K]+ 874.33776 268.9
[M+H-H2O]+ 818.37186 256.2
[M+HCOO]- 880.37280 278.6
[M+CH3COO]- 894.38845 280.9
[M+Na-2H]- 856.34927 320.0
[M]+ 835.37405 312.8
[M]- 835.37515 312.8
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.