CID 476727

Atnrntdg

Structural Information

Molecular Formula
C31H53N13O15
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O)NC(=O)[C@H](C)N)O
InChI
InChI=1S/C31H53N13O15/c1-11(32)24(53)43-22(12(2)45)29(58)41-15(7-18(33)47)27(56)39-14(5-4-6-37-31(35)36)26(55)40-16(8-19(34)48)28(57)44-23(13(3)46)30(59)42-17(9-20(49)50)25(54)38-10-21(51)52/h11-17,22-23,45-46H,4-10,32H2,1-3H3,(H2,33,47)(H2,34,48)(H,38,54)(H,39,56)(H,40,55)(H,41,58)(H,42,59)(H,43,53)(H,44,57)(H,49,50)(H,51,52)(H4,35,36,37)/t11-,12+,13+,14-,15-,16-,17-,22-,23-/m0/s1
InChIKey
GXKPYLNTITXJGT-DJYFUQOCSA-N
Compound name
(3S)-3-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

847.3784 Da
Monoisotopic Mass

-11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 848.38568 274.3
[M+Na]+ 870.36762 261.1
[M-H]- 846.37112 279.3
[M+NH4]+ 865.41222 272.7
[M+K]+ 886.34156 266.5
[M+H-H2O]+ 830.37566 251.0
[M+HCOO]- 892.37660 272.5
[M+CH3COO]- 906.39225 274.6
[M+Na-2H]- 868.35307 319.5
[M]+ 847.37785 295.5
[M]- 847.37895 295.5
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.