CID 155802148

[(2s)-1-[[(2r,5s,8s,11r,12s,15s,18s,21r)-5-benzyl-2,8-bis[(2r)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-methoxy-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]-3-hydroxy-1-oxopropan-2-yl] hydrogen sulfate

Structural Information

Molecular Formula
C41H65N9O14S
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)OC)CCCN=C(N)N)NC(=O)[C@H](CO)OS(=O)(=O)O)C
InChI
InChI=1S/C41H65N9O14S/c1-8-22(3)31-40(58)63-24(5)32(48-36(54)29(21-51)64-65(59,60)61)37(55)45-26(16-13-19-44-41(42)43)34(52)46-27-17-18-30(62-7)50(38(27)56)33(23(4)9-2)39(57)49(6)28(35(53)47-31)20-25-14-11-10-12-15-25/h10-12,14-15,22-24,26-33,51H,8-9,13,16-21H2,1-7H3,(H,45,55)(H,46,52)(H,47,53)(H,48,54)(H4,42,43,44)(H,59,60,61)/t22-,23-,24-,26+,27+,28+,29+,30-,31+,32+,33-/m1/s1
InChIKey
KAYMQKAMCDUXRP-QOUKPJRESA-N
Compound name
[(2S)-1-[[(2R,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2R)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-methoxy-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]-3-hydroxy-1-oxopropan-2-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

939.4372 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 940.44448 298.5
[M+Na]+ 962.42642 299.0
[M-H]- 938.42992 290.4
[M+NH4]+ 957.47102 296.0
[M+K]+ 978.40036 280.1
[M+H-H2O]+ 922.43446 272.5
[M+HCOO]- 984.43540 296.2
[M+CH3COO]- 998.45105 298.6
[M+Na-2H]- 960.41187 313.9
[M]+ 939.43665 312.1
[M]- 939.43775 312.1
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.