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

literature stripe

Patent stripe

patents stripe