CID 486583

2-[[(2r)-2-[[(2s,3r)-2-[[(2s)-2-[[(2s)-2-[[(2r)-2-[[4-[3-[2-(3-aminopropoxy)ethoxy]propylamino]-4-oxo-butanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-sulfanyl-propanoyl]amino]acetic acid

Structural Information

Molecular Formula
C32H58N8O13S2
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CS)C(=O)NCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CCC(=O)NCCCOCCOCCCN)O
InChI
InChI=1S/C32H58N8O13S2/c1-18(2)26(31(50)40-27(19(3)42)32(51)38-21(16-54)28(47)35-14-25(45)46)39-29(48)20(15-41)37-30(49)22(17-55)36-24(44)7-6-23(43)34-9-5-11-53-13-12-52-10-4-8-33/h18-22,26-27,41-42,54-55H,4-17,33H2,1-3H3,(H,34,43)(H,35,47)(H,36,44)(H,37,49)(H,38,51)(H,39,48)(H,40,50)(H,45,46)/t19-,20+,21+,22+,26+,27+/m1/s1
InChIKey
IAYKAFIQKQQIIH-PNIQZZFISA-N
Compound name
2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[4-[3-[2-(3-aminopropoxy)ethoxy]propylamino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

826.3565 Da
Monoisotopic Mass

-6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.36378 271.4
[M+Na]+ 849.34572 268.7
[M-H]- 825.34922 275.7
[M+NH4]+ 844.39032 273.8
[M+K]+ 865.31966 265.6
[M+H-H2O]+ 809.35376 253.3
[M+HCOO]- 871.35470 274.1
[M+CH3COO]- 885.37035 309.3
[M+Na-2H]- 847.33117 310.8
[M]+ 826.35595 309.2
[M]- 826.35705 309.2
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.