CID 155802314

[3-[[1-[(2r,3ar,5s,6s,7as)-2-[2-[1-(diaminomethylidene)-2,5-dihydropyrrol-1-ium-3-yl]ethylcarbamoyl]-5-hydroxy-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate

Structural Information

Molecular Formula
C31H53N6O15S
SMILES
CC(C)C(C(=O)N1[C@H]2C[C@@H]([C@H](C[C@H]2C[C@@H]1C(=O)NCCC3=CC[N+](=C(N)N)C3)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)NC(=O)C(COS(=O)(=O)O)OC
InChI
InChI=1S/C31H52N6O15S/c1-14(2)23(35-28(44)22(49-3)13-50-53(46,47)48)29(45)37-17-10-20(51-30-26(42)25(41)24(40)21(12-38)52-30)19(39)9-16(17)8-18(37)27(43)34-6-4-15-5-7-36(11-15)31(32)33/h5,14,16-26,30,38-42H,4,6-13H2,1-3H3,(H6,32,33,34,35,43,44,46,47,48)/p+1/t16-,17+,18-,19+,20+,21-,22?,23?,24-,25+,26-,30+/m1/s1
InChIKey
RPYXLWOZBBICPU-DNZYGRGBSA-O
Compound name
[3-[[1-[(2R,3aR,5S,6S,7aS)-2-[2-[1-(diaminomethylidene)-2,5-dihydropyrrol-1-ium-3-yl]ethylcarbamoyl]-5-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

781.329 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.33628 259.4
[M+Na]+ 804.31822 260.6
[M-H]- 780.32172 257.5
[M+NH4]+ 799.36282 261.4
[M+K]+ 820.29216 263.4
[M+H-H2O]+ 764.32626 244.5
[M+HCOO]- 826.32720 262.3
[M+CH3COO]- 840.34285 265.4
[M+Na-2H]- 802.30367 282.0
[M]+ 781.32845 287.8
[M]- 781.32955 287.8
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.