CID 452665

Avgaig

Structural Information

Molecular Formula
C21H38N6O7
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](C)N
InChI
InChI=1S/C21H38N6O7/c1-7-11(4)17(21(34)24-9-15(29)30)27-19(32)13(6)25-14(28)8-23-20(33)16(10(2)3)26-18(31)12(5)22/h10-13,16-17H,7-9,22H2,1-6H3,(H,23,33)(H,24,34)(H,25,28)(H,26,31)(H,27,32)(H,29,30)/t11-,12-,13-,16-,17-/m0/s1
InChIKey
MRWUSWWKBVLOAF-HLNSEHPISA-N
Compound name
2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

486.2802 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.28748 208.3
[M+Na]+ 509.26942 225.6
[M-H]- 485.27292 227.6
[M+NH4]+ 504.31402 219.9
[M+K]+ 525.24336 219.1
[M+H-H2O]+ 469.27746 209.0
[M+HCOO]- 531.27840 186.2
[M+CH3COO]- 545.29405 258.1
[M+Na-2H]- 507.25487 204.3
[M]+ 486.27965 194.3
[M]- 486.28075 194.3
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.