CID 155802409

Dtxsid701296510

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)OC)Cl)C)C(C)C)O)CCCN=C(N)N)NC(=O)[C@@H](COS(=O)(=O)O)O)C
InChI
InChI=1S/C40H62ClN9O15S/c1-8-20(4)30-39(59)65-21(5)31(48-35(55)27(51)18-64-66(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(19(2)3)38(58)49(6)26(34(54)47-30)17-22-11-13-28(63-7)23(41)16-22/h11,13,16,19-21,24-27,29-32,51-52H,8-10,12,14-15,17-18H2,1-7H3,(H,45,56)(H,46,53)(H,47,54)(H,48,55)(H4,42,43,44)(H,60,61,62)/t20-,21-,24-,25-,26-,27+,29+,30-,31-,32+/m0/s1
InChIKey
XBMVIECAUHGESJ-RXDILXCRSA-N
Compound name
[(2R)-3-[[(2R,5S,8S,11S,12S,15S,18S,21R)-8-[(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-2-propan-2-yl-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 285.3
[M+Na]+ 998.36666 286.2
[M-H]- 974.37016 278.0
[M+NH4]+ 993.41126 283.2
[M+K]+ 1014.3406 267.6
[M+H-H2O]+ 958.37470 260.9
[M+HCOO]- 1020.3756 283.7
[M+CH3COO]- 1034.3913 286.4
[M+Na-2H]- 996.35211 303.2
[M]+ 975.37689 298.0
[M]- 975.37799 298.0
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.