CID 155802291

[(2r)-1-[[(2r,5s,8s,11s,12s,15s,18s,21r)-2,8-bis[(2s)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-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
C40H63N9O18S2
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)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/C40H63N9O18S2/c1-7-20(3)30-39(58)66-22(5)31(47-35(54)28(67-69(62,63)64)19-65-68(59,60)61)36(55)44-25(10-9-17-43-40(41)42)33(52)45-26-15-16-29(51)49(37(26)56)32(21(4)8-2)38(57)48(6)27(34(53)46-30)18-23-11-13-24(50)14-12-23/h11-14,20-22,25-32,50-51H,7-10,15-19H2,1-6H3,(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H4,41,42,43)(H,59,60,61)(H,62,63,64)/t20-,21-,22-,25-,26-,27-,28+,29+,30-,31-,32+/m0/s1
InChIKey
QONBAISRUZCJFF-MZWRQBRJSA-N
Compound name
[(2R)-1-[[(2R,5S,8S,11S,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-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

1021.3732 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1022.3805 292.4
[M+Na]+ 1044.3624 294.0
[M-H]- 1020.3659 286.5
[M+NH4]+ 1039.4070 290.8
[M+K]+ 1060.3364 275.1
[M+H-H2O]+ 1004.3705 268.8
[M+HCOO]- 1066.3714 291.1
[M+CH3COO]- 1080.3871 293.5
[M+Na-2H]- 1042.3479 309.1
[M]+ 1021.3727 305.6
[M]- 1021.3737 305.6
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.