CID 476726

Natnrntd

Structural Information

Molecular Formula
C33H56N14O16
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)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)N)O
InChI
InChI=1S/C33H56N14O16/c1-11(41-26(56)14(34)7-19(35)50)25(55)46-23(12(2)48)30(60)44-16(8-20(36)51)28(58)42-15(5-4-6-40-33(38)39)27(57)43-17(9-21(37)52)29(59)47-24(13(3)49)31(61)45-18(32(62)63)10-22(53)54/h11-18,23-24,48-49H,4-10,34H2,1-3H3,(H2,35,50)(H2,36,51)(H2,37,52)(H,41,56)(H,42,58)(H,43,57)(H,44,60)(H,45,61)(H,46,55)(H,47,59)(H,53,54)(H,62,63)(H4,38,39,40)/t11-,12+,13+,14-,15-,16-,17-,18-,23-,24-/m0/s1
InChIKey
NGXLGVHHJKCCLL-DLHNITLYSA-N
Compound name
(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

904.39984 Da
Monoisotopic Mass

-12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.40712 284.3
[M+Na]+ 927.38906 269.3
[M-H]- 903.39256 289.8
[M+NH4]+ 922.43366 281.9
[M+K]+ 943.36300 275.3
[M+H-H2O]+ 887.39710 260.0
[M+HCOO]- 949.39804 281.3
[M+CH3COO]- 963.41369 283.0
[M+Na-2H]- 925.37451 329.8
[M]+ 904.39929 300.7
[M]- 904.40039 300.7
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.