CID 155802181

[3-[[(2r,5r,8r,11s,12s,15r,18r,21r)-5-benzyl-2,8-bis[(2r)-butan-2-yl]-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

Structural Information

Molecular Formula
C40H63N9O14S
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=CC=C3)C)[C@H](C)CC)O)CCCN=C(N)N)NC(=O)C(COS(=O)(=O)O)O)C
InChI
InChI=1S/C40H63N9O14S/c1-7-21(3)30-39(58)63-23(5)31(47-35(54)28(50)20-62-64(59,60)61)36(55)44-25(15-12-18-43-40(41)42)33(52)45-26-16-17-29(51)49(37(26)56)32(22(4)8-2)38(57)48(6)27(34(53)46-30)19-24-13-10-9-11-14-24/h9-11,13-14,21-23,25-32,50-51H,7-8,12,15-20H2,1-6H3,(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H4,41,42,43)(H,59,60,61)/t21-,22-,23+,25-,26-,27-,28?,29-,30-,31+,32-/m1/s1
InChIKey
LQLBUPVHKUILGJ-YDSQHRPJSA-N
Compound name
[3-[[(2R,5R,8R,11S,12S,15R,18R,21R)-5-benzyl-2,8-bis[(2R)-butan-2-yl]-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

925.4215 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 926.42878 294.7
[M+Na]+ 948.41072 295.0
[M-H]- 924.41422 286.4
[M+NH4]+ 943.45532 292.1
[M+K]+ 964.38466 276.9
[M+H-H2O]+ 908.41876 268.6
[M+HCOO]- 970.41970 292.4
[M+CH3COO]- 984.43535 294.9
[M+Na-2H]- 946.39617 310.1
[M]+ 925.42095 307.8
[M]- 925.42205 307.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.