CID 155802183

(2r)-n-[(2r,5s,8s,11s,12s,15s,18s,21r)-2-[(2s)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide

Structural Information

Molecular Formula
C41H64ClN9O12
SMILES
CC[C@H](C)[C@@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N1C2=O)OC)CCCN=C(N)N)NC(=O)[C@@H](CO)O)C)C(C)C)CC3=CC(=C(C=C3)OC)Cl)C
InChI
InChI=1S/C41H64ClN9O12/c1-9-21(4)33-39(59)50(6)27(18-23-12-14-29(61-7)24(42)17-23)35(55)48-31(20(2)3)40(60)63-22(5)32(49-36(56)28(53)19-52)37(57)46-25(11-10-16-45-41(43)44)34(54)47-26-13-15-30(62-8)51(33)38(26)58/h12,14,17,20-22,25-28,30-33,52-53H,9-11,13,15-16,18-19H2,1-8H3,(H,46,57)(H,47,54)(H,48,55)(H,49,56)(H4,43,44,45)/t21-,22-,25-,26-,27-,28+,30+,31-,32-,33+/m0/s1
InChIKey
LURNUBHCAYLVKT-DXUYWPFXSA-N
Compound name
(2R)-N-[(2R,5S,8S,11S,12S,15S,18S,21R)-2-[(2S)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

909.4363 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 910.44358 289.7
[M+Na]+ 932.42552 289.5
[M-H]- 908.42902 280.6
[M+NH4]+ 927.47012 286.8
[M+K]+ 948.39946 271.6
[M+H-H2O]+ 892.43356 263.9
[M+HCOO]- 954.43450 287.3
[M+CH3COO]- 968.45015 289.9
[M+Na-2H]- 930.41097 307.1
[M]+ 909.43575 301.2
[M]- 909.43685 301.2
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.