CID 109374251

31854-16-7

Structural Information

Molecular Formula
C21H29N5O7
SMILES
CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)N[C@@H](CCCCN)C(=O)O
InChI
InChI=1S/C21H29N5O7/c1-9-14(24-11(19(29)30)5-3-4-6-22)17(28)13-10(8-33-20(23)31)21(32-2)18-12(25-18)7-26(21)15(13)16(9)27/h10-12,18,24-25H,3-8,22H2,1-2H3,(H2,23,31)(H,29,30)/t10-,11+,12+,18+,21-/m1/s1
InChIKey
NDULSPIEMZBXKN-WAEAMXSESA-N
Compound name
(2S)-6-amino-2-[[(4S,6S,7R,8S)-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-11-yl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.2067 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.21398 201.7
[M+Na]+ 486.19592 208.1
[M-H]- 462.19942 202.2
[M+NH4]+ 481.24052 208.9
[M+K]+ 502.16986 202.1
[M+H-H2O]+ 446.20396 199.0
[M+HCOO]- 508.20490 212.5
[M+CH3COO]- 522.22055 243.0
[M+Na-2H]- 484.18137 198.9
[M]+ 463.20615 207.0
[M]- 463.20725 207.0
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.