CID 155802131

(4s)-5-[[(2s,8s,11s,12r,15s)-15-(4-aminobutyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-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]amino]-4-(hexanoylamino)-5-oxopentanoic acid

Structural Information

Molecular Formula
C47H74N8O13
SMILES
CCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]1[C@@H](OC(=O)[C@@H](NC(=O)C(N(C(=O)[C@@H](N2C(CCC(C2=O)NC(=O)[C@@H](NC1=O)CCCCN)O)CC(C)C)C)CC3=CC=C(C=C3)O)C(C)C)C
InChI
InChI=1S/C47H74N8O13/c1-8-9-10-14-36(57)49-32(20-22-38(59)60)42(62)53-40-28(6)68-47(67)39(27(4)5)52-43(63)34(25-29-15-17-30(56)18-16-29)54(7)46(66)35(24-26(2)3)55-37(58)21-19-33(45(55)65)51-41(61)31(50-44(40)64)13-11-12-23-48/h15-18,26-28,31-35,37,39-40,56,58H,8-14,19-25,48H2,1-7H3,(H,49,57)(H,50,64)(H,51,61)(H,52,63)(H,53,62)(H,59,60)/t28-,31-,32-,33?,34?,35-,37?,39-,40+/m0/s1
InChIKey
JKIBLHXBEWIREM-KBKLCHGISA-N
Compound name
(4S)-5-[[(2S,8S,11S,12R,15S)-15-(4-aminobutyl)-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-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]amino]-4-(hexanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

958.53754 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 959.54482 311.8
[M+Na]+ 981.52676 310.7
[M-H]- 957.53026 303.2
[M+NH4]+ 976.57136 308.4
[M+K]+ 997.50070 291.6
[M+H-H2O]+ 941.53480 284.4
[M+HCOO]- 1003.5357 308.4
[M+CH3COO]- 1017.5514 310.6
[M+Na-2H]- 979.51221 326.8
[M]+ 958.53699 322.5
[M]- 958.53809 322.5
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.