CID 49768042

Kmb-5ghb

Structural Information

Molecular Formula
C43H82N20O20
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)CO)O)NC(=O)[C@H](CCN=C(N)N)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CNC(=O)[C@H](CCN=C(N)N)O)O)O)NC(=O)[C@H](CCN=C(N)N)O)NC(=O)[C@H](CCN=C(N)N)O
InChI
InChI=1S/C43H82N20O20/c44-39(45)54-6-1-16(65)32(75)59-12-21-26(71)27(72)24(63-36(79)20(69)5-10-58-43(52)53)37(80-21)82-30-14(60-33(76)17(66)2-7-55-40(46)47)11-15(61-34(77)18(67)3-8-56-41(48)49)31(29(30)74)83-38-28(73)23(25(70)22(13-64)81-38)62-35(78)19(68)4-9-57-42(50)51/h14-31,37-38,64-74H,1-13H2,(H,59,75)(H,60,76)(H,61,77)(H,62,78)(H,63,79)(H4,44,45,54)(H4,46,47,55)(H4,48,49,56)(H4,50,51,57)(H4,52,53,58)/t14-,15+,16-,17-,18-,19-,20-,21+,22+,23-,24+,25+,26+,27+,28+,29-,30+,31-,37+,38+/m0/s1
InChIKey
PMUIZEFEUXOHLT-PEHMHGAGSA-N
Compound name
(2S)-N-[[(2R,3S,4R,5R,6R)-6-[(1R,2S,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-5-[[(2S)-4-(diaminomethylideneamino)-2-hydroxybutanoyl]amino]-3,4-dihydroxyoxan-2-yl]methyl]-4-(diaminomethylideneamino)-2-hydroxybutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1198.6014 Da
Monoisotopic Mass

-15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1199.6087 272.9
[M+Na]+ 1221.5906 256.7
[M-H]- 1197.5941 275.1
[M+NH4]+ 1216.6352 268.1
[M+K]+ 1237.5646 272.5
[M+H-H2O]+ 1181.5987 254.3
[M+HCOO]- 1243.5996 267.3
[M+CH3COO]- 1257.6153 268.9
[M+Na-2H]- 1219.5761 325.2
[M]+ 1198.6009 255.9
[M]- 1198.6019 255.9
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.