CID 5278503

Schembl5659191

Structural Information

Molecular Formula
C40H52N10O16
SMILES
CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)OC(=O)NCC2=CC=C(C=C2)C3=CC=C(C=C3)CNC(=O)O[C@@H]([C@H]4[C@@H]([C@H](C=C(O4)C(=O)O)N=C(N)N)NC(=O)C)[C@@H](CO)O)C(=O)O)N=C(N)N
InChI
InChI=1S/C40H52N10O16/c1-17(53)47-29-23(49-37(41)42)11-27(35(57)58)63-33(29)31(25(55)15-51)65-39(61)45-13-19-3-7-21(8-4-19)22-9-5-20(6-10-22)14-46-40(62)66-32(26(56)16-52)34-30(48-18(2)54)24(50-38(43)44)12-28(64-34)36(59)60/h3-12,23-26,29-34,51-52,55-56H,13-16H2,1-2H3,(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
RVODFFKWWDBAIQ-JMMOPUKXSA-N
Compound name
(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1-[[4-[4-[[[(1R,2R)-1-[(2R,3R,4S)-3-acetamido-6-carboxy-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-2-yl]-2,3-dihydroxypropoxy]carbonylamino]methyl]phenyl]phenyl]methylcarbamoyloxy]-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

5
Patents

928.35626 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.36354 308.8
[M+Na]+ 951.34548 303.0
[M-H]- 927.34898 313.0
[M+NH4]+ 946.39008 309.8
[M+K]+ 967.31942 307.1
[M+H-H2O]+ 911.35352 289.1
[M+HCOO]- 973.35446 309.2
[M+CH3COO]- 987.37011 310.8
[M+Na-2H]- 949.33093 351.9
[M]+ 928.35571 336.4
[M]- 928.35681 336.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe