CID 11377064

Dtxsid001335371

Structural Information

Molecular Formula
C25H43N6O10S
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)NC(=O)C(COS(=O)(=O)O)OC
InChI
InChI=1S/C25H42N6O10S/c1-13(2)21(29-23(35)20(40-3)12-41-42(37,38)39)24(36)31-16-10-19(33)18(32)9-15(16)8-17(31)22(34)28-6-4-14-5-7-30(11-14)25(26)27/h5,13,15-21,32-33H,4,6-12H2,1-3H3,(H6,26,27,28,29,34,35,37,38,39)/p+1/t15-,16+,17+,18+,19+,20?,21?/m1/s1
InChIKey
IDIGNXIFMDXCKQ-GEBGTVLDSA-O
Compound name
[3-[[1-[(2S,3aR,5S,6S,7aS)-2-[2-[1-(diaminomethylidene)-2,5-dihydropyrrol-1-ium-3-yl]ethylcarbamoyl]-5,6-dihydroxy-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

619.2761 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.28338 231.3
[M+Na]+ 642.26532 235.1
[M-H]- 618.26882 229.2
[M+NH4]+ 637.30992 234.2
[M+K]+ 658.23926 235.3
[M+H-H2O]+ 602.27336 214.4
[M+HCOO]- 664.27430 235.7
[M+CH3COO]- 678.28995 256.9
[M+Na-2H]- 640.25077 251.1
[M]+ 619.27555 264.9
[M]- 619.27665 264.9
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.