CID 514196

Neamr4

Structural Information

Molecular Formula
C36H74N20O10
SMILES
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1NC(=O)[C@H](CCCN=C(N)N)N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CNC(=O)[C@H](CCCN=C(N)N)N)O)O)NC(=O)[C@H](CCCN=C(N)N)N)O)O)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C36H74N20O10/c37-15(5-1-9-49-33(41)42)28(61)53-14-21-24(58)25(59)22(56-31(64)18(40)8-4-12-52-36(47)48)32(65-21)66-27-20(55-30(63)17(39)7-3-11-51-35(45)46)13-19(23(57)26(27)60)54-29(62)16(38)6-2-10-50-34(43)44/h15-27,32,57-60H,1-14,37-40H2,(H,53,61)(H,54,62)(H,55,63)(H,56,64)(H4,41,42,49)(H4,43,44,50)(H4,45,46,51)(H4,47,48,52)/t15-,16-,17-,18-,19+,20-,21+,22+,23-,24+,25+,26+,27+,32+/m0/s1
InChIKey
BDWHRAVDZUWWEU-FICBVRPDSA-N
Compound name
(2S)-2-amino-N-[[(2R,3S,4R,5R,6R)-5-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-6-[(1R,2R,3S,4R,6S)-4,6-bis[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-5-(diaminomethylideneamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

946.58966 Da
Monoisotopic Mass

-11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 947.59694 252.2
[M+Na]+ 969.57888 240.9
[M-H]- 945.58238 251.5
[M+NH4]+ 964.62348 250.1
[M+K]+ 985.55282 255.9
[M+H-H2O]+ 929.58692 234.3
[M+HCOO]- 991.58786 249.9
[M+CH3COO]- 1005.6035 252.2
[M+Na-2H]- 967.56433 305.6
[M]+ 946.58911 262.2
[M]- 946.59021 262.2
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

No patent data available for this compound.