CID 476752

Ckgtdvqa

Structural Information

Molecular Formula
C32H56N10O13S
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)N)O
InChI
InChI=1S/C32H56N10O13S/c1-14(2)24(30(52)39-19(8-9-21(35)44)28(50)37-15(3)32(54)55)42-29(51)20(11-23(46)47)40-31(53)25(16(4)43)41-22(45)12-36-27(49)18(7-5-6-10-33)38-26(48)17(34)13-56/h14-20,24-25,43,56H,5-13,33-34H2,1-4H3,(H2,35,44)(H,36,49)(H,37,50)(H,38,48)(H,39,52)(H,40,53)(H,41,45)(H,42,51)(H,46,47)(H,54,55)/t15-,16+,17-,18-,19-,20-,24-,25-/m0/s1
InChIKey
UIBVEQSQQHMBPX-JVPGISGJSA-N
Compound name
(3S)-3-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-[[(2S)-1-[[(2S)-5-amino-1-[[(1S)-1-carboxyethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

820.3749 Da
Monoisotopic Mass

-9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.38218 276.5
[M+Na]+ 843.36412 269.2
[M-H]- 819.36762 282.3
[M+NH4]+ 838.40872 277.7
[M+K]+ 859.33806 269.5
[M+H-H2O]+ 803.37216 255.5
[M+HCOO]- 865.37310 277.7
[M+CH3COO]- 879.38875 279.9
[M+Na-2H]- 841.34957 319.8
[M]+ 820.37435 312.2
[M]- 820.37545 312.2
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.