CID 155802237

(2r)-n-[(2r,5s,8s,11s,12s,15s,18s,21r)-2,8-bis[(2s)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)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]-2,3-dihydroxypropanamide

Structural Information

Molecular Formula
C40H62ClN9O12
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)O)Cl)C)[C@@H](C)CC)O)CCCN=C(N)N)NC(=O)[C@@H](CO)O)C
InChI
InChI=1S/C40H62ClN9O12/c1-7-19(3)30-39(61)62-21(5)31(48-35(57)28(53)18-51)36(58)45-24(10-9-15-44-40(42)43)33(55)46-25-12-14-29(54)50(37(25)59)32(20(4)8-2)38(60)49(6)26(34(56)47-30)17-22-11-13-27(52)23(41)16-22/h11,13,16,19-21,24-26,28-32,51-54H,7-10,12,14-15,17-18H2,1-6H3,(H,45,58)(H,46,55)(H,47,56)(H,48,57)(H4,42,43,44)/t19-,20-,21-,24-,25-,26-,28+,29+,30-,31-,32+/m0/s1
InChIKey
OAGGBVOJAIWXLZ-YJPKUWSYSA-N
Compound name
(2R)-N-[(2R,5S,8S,11S,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)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]-2,3-dihydroxypropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

895.42065 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 896.42793 283.6
[M+Na]+ 918.40987 283.2
[M-H]- 894.41337 274.3
[M+NH4]+ 913.45447 280.6
[M+K]+ 934.38381 266.7
[M+H-H2O]+ 878.41791 257.9
[M+HCOO]- 940.41885 281.2
[M+CH3COO]- 954.43450 284.0
[M+Na-2H]- 916.39532 301.3
[M]+ 895.42010 294.4
[M]- 895.42120 294.4
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.