CID 155802399

Dtxsid601214313

Structural Information

Molecular Formula
C41H64ClN9O18S2
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)OC)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/C41H64ClN9O18S2/c1-8-20(3)31-40(59)68-22(5)32(49-36(55)29(69-71(63,64)65)19-67-70(60,61)62)37(56)46-25(11-10-16-45-41(43)44)34(53)47-26-13-15-30(52)51(38(26)57)33(21(4)9-2)39(58)50(6)27(35(54)48-31)18-23-12-14-28(66-7)24(42)17-23/h12,14,17,20-22,25-27,29-33,52H,8-11,13,15-16,18-19H2,1-7H3,(H,46,56)(H,47,53)(H,48,54)(H,49,55)(H4,43,44,45)(H,60,61,62)(H,63,64,65)/t20-,21-,22-,25-,26-,27-,29+,30+,31-,32-,33+/m0/s1
InChIKey
WOAMPBVZWZVESL-ORVHFKBCSA-N
Compound name
[(2R)-1-[[(2R,5S,8S,11S,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)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

1069.35 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1070.3573 283.9
[M+Na]+ 1092.3392 286.3
[M-H]- 1068.3427 278.7
[M+NH4]+ 1087.3838 282.8
[M+K]+ 1108.3132 266.4
[M+H-H2O]+ 1052.3473 261.4
[M+HCOO]- 1114.3482 283.3
[M+CH3COO]- 1128.3639 285.9
[M+Na-2H]- 1090.3247 302.7
[M]+ 1069.3495 297.9
[M]- 1069.3505 297.9
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.