CID 49768041

Kma-4ghb

Structural Information

Molecular Formula
C38H72N16O19
SMILES
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1NC(=O)[C@H](CCN=C(N)N)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CNC(=O)[C@H](CCN=C(N)N)O)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)NC(=O)[C@H](CCN=C(N)N)O)O)NC(=O)[C@H](CCN=C(N)N)O
InChI
InChI=1S/C38H72N16O19/c39-35(40)47-5-1-14(56)29(66)51-10-18-22(61)24(63)25(64)34(70-18)73-28-13(53-31(68)16(58)3-7-49-37(43)44)9-12(52-30(67)15(57)2-6-48-36(41)42)27(26(28)65)72-33-23(62)20(21(60)19(11-55)71-33)54-32(69)17(59)4-8-50-38(45)46/h12-28,33-34,55-65H,1-11H2,(H,51,66)(H,52,67)(H,53,68)(H,54,69)(H4,39,40,47)(H4,41,42,48)(H4,43,44,49)(H4,45,46,50)/t12-,13+,14+,15+,16+,17+,18-,19-,20+,21-,22-,23-,24+,25-,26-,27+,28-,33-,34-/m1/s1
InChIKey
XPZAOVPMBYYOCA-YFIKTYFXSA-N
Compound name
(2S)-N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-bis[[(2S)-4-(diaminomethylideneamino)-2-hydroxybutanoyl]amino]-3-[(2S,3R,4S,5S,6R)-4-[[(2S)-4-(diaminomethylideneamino)-2-hydroxybutanoyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-4-(diaminomethylideneamino)-2-hydroxybutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1056.516 Da
Monoisotopic Mass

-13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1057.5233 280.1
[M+Na]+ 1079.5052 266.7
[M-H]- 1055.5087 281.0
[M+NH4]+ 1074.5498 276.8
[M+K]+ 1095.4792 281.3
[M+H-H2O]+ 1039.5133 262.9
[M+HCOO]- 1101.5142 276.3
[M+CH3COO]- 1115.5299 278.2
[M+Na-2H]- 1077.4907 330.7
[M]+ 1056.5155 275.8
[M]- 1056.5165 275.8
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.