CID 155802320

[(2s)-1-[[(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]-1-oxo-3-sulfooxypropan-2-yl] hydrogen sulfate

Structural Information

Molecular Formula
C40H62ClN9O18S2
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)OS(=O)(=O)O)C
InChI
InChI=1S/C40H62ClN9O18S2/c1-7-19(3)30-39(59)67-21(5)31(48-35(55)28(68-70(63,64)65)18-66-69(60,61)62)36(56)45-24(10-9-15-44-40(42)43)33(53)46-25-12-14-29(52)50(37(25)57)32(20(4)8-2)38(58)49(6)26(34(54)47-30)17-22-11-13-27(51)23(41)16-22/h11,13,16,19-21,24-26,28-32,51-52H,7-10,12,14-15,17-18H2,1-6H3,(H,45,56)(H,46,53)(H,47,54)(H,48,55)(H4,42,43,44)(H,60,61,62)(H,63,64,65)/t19-,20+,21-,24-,25-,26-,28-,29+,30-,31-,32+/m0/s1
InChIKey
SBCCONGDAHGETE-NXVVUEFESA-N
Compound name
[(2S)-1-[[(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]-1-oxo-3-sulfooxypropan-2-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1055.3342 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1056.3415 280.9
[M+Na]+ 1078.3234 283.1
[M-H]- 1054.3269 275.6
[M+NH4]+ 1073.3680 279.7
[M+K]+ 1094.2974 264.0
[M+H-H2O]+ 1038.3315 258.4
[M+HCOO]- 1100.3324 280.3
[M+CH3COO]- 1114.3481 282.9
[M+Na-2H]- 1076.3089 299.7
[M]+ 1055.3337 294.5
[M]- 1055.3347 294.5
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.