CID 5278502

(2r,3r,4s)-3-acetamido-2-[(1r,2r)-1-[14-[[(1r,2r)-1-[(2r,3r,4s)-3-acetamido-6-carboxy-4-guanidino-3,4-dihydro-2h-pyran-2-yl]-2,3-dihydroxy-propoxy]carbonylamino]tetradecylcarbamoyloxy]-2,3-dihydroxy-propyl]-4-guanidino-3,4-dihydro-2h-pyran-6-carboxylic acid

Structural Information

Molecular Formula
C40H68N10O16
SMILES
CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)OC(=O)NCCCCCCCCCCCCCCNC(=O)O[C@@H]([C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)N=C(N)N)NC(=O)C)[C@@H](CO)O)C(=O)O)N=C(N)N
InChI
InChI=1S/C40H68N10O16/c1-21(53)47-29-23(49-37(41)42)17-27(35(57)58)63-33(29)31(25(55)19-51)65-39(61)45-15-13-11-9-7-5-3-4-6-8-10-12-14-16-46-40(62)66-32(26(56)20-52)34-30(48-22(2)54)24(50-38(43)44)18-28(64-34)36(59)60/h17-18,23-26,29-34,51-52,55-56H,3-16,19-20H2,1-2H3,(H,45,61)(H,46,62)(H,47,53)(H,48,54)(H,57,58)(H,59,60)(H4,41,42,49)(H4,43,44,50)/t23-,24-,25+,26+,29+,30+,31+,32+,33+,34+/m0/s1
InChIKey
XQQBYSBRHJGMBO-JMMOPUKXSA-N
Compound name
(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[14-[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]tetradecylcarbamoyloxy]-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

944.4815 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.48878 305.9
[M+Na]+ 967.47072 297.0
[M-H]- 943.47422 307.5
[M+NH4]+ 962.51532 305.1
[M+K]+ 983.44466 302.4
[M+H-H2O]+ 927.47876 287.8
[M+HCOO]- 989.47970 304.6
[M+CH3COO]- 1003.4954 306.4
[M+Na-2H]- 965.45617 348.9
[M]+ 944.48095 324.8
[M]- 944.48205 324.8
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.