CID 155802423

Dtxsid701319346

Structural Information

Molecular Formula
C40H62ClN9O15S
SMILES
CC[C@H](C)[C@H]1C(=O)O[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@@H](C(=O)N([C@H](C(=O)N1)CC3=CC(=C(C=C3)O)Cl)C)[C@H](C)CC)O)CCCN=C(N)N)NC(=O)[C@H](COS(=O)(=O)O)O)C
InChI
InChI=1S/C40H62ClN9O15S/c1-7-19(3)30-39(60)65-21(5)31(48-35(56)28(52)18-64-66(61,62)63)36(57)45-24(10-9-15-44-40(42)43)33(54)46-25-12-14-29(53)50(37(25)58)32(20(4)8-2)38(59)49(6)26(34(55)47-30)17-22-11-13-27(51)23(41)16-22/h11,13,16,19-21,24-26,28-32,51-53H,7-10,12,14-15,17-18H2,1-6H3,(H,45,57)(H,46,54)(H,47,55)(H,48,56)(H4,42,43,44)(H,61,62,63)/t19-,20+,21-,24-,25-,26-,28-,29+,30-,31-,32+/m0/s1
InChIKey
XQAUOXBHKXOGBQ-NXVVUEFESA-N
Compound name
[(2S)-3-[[(2R,5S,8S,11S,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

975.37744 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 976.38472 284.2
[M+Na]+ 998.36666 285.1
[M-H]- 974.37016 276.8
[M+NH4]+ 993.41126 282.0
[M+K]+ 1014.3406 267.0
[M+H-H2O]+ 958.37470 259.8
[M+HCOO]- 1020.3756 282.6
[M+CH3COO]- 1034.3913 285.3
[M+Na-2H]- 996.35211 302.3
[M]+ 975.37689 296.5
[M]- 975.37799 296.5
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.