CID 155802222

(4r)-5-[[(2s,8s,11s,12s,15s,18s,21r)-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-(octanoylamino)-5-oxopentanoic acid

Structural Information

Molecular Formula
C49H78N8O13
SMILES
CCCCCCCC(=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](N2[C@@H](CC[C@@H](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/C49H78N8O13/c1-8-9-10-11-12-16-38(59)51-34(22-24-40(61)62)44(64)55-42-30(6)70-49(69)41(29(4)5)54-45(65)36(27-31-17-19-32(58)20-18-31)56(7)48(68)37(26-28(2)3)57-39(60)23-21-35(47(57)67)53-43(63)33(52-46(42)66)15-13-14-25-50/h17-20,28-30,33-37,39,41-42,58,60H,8-16,21-27,50H2,1-7H3,(H,51,59)(H,52,66)(H,53,63)(H,54,65)(H,55,64)(H,61,62)/t30-,33-,34+,35-,36?,37-,39+,41-,42-/m0/s1
InChIKey
NIHAVBBFFMHNQH-ZSQDWTPRSA-N
Compound name
(4R)-5-[[(2S,8S,11S,12S,15S,18S,21R)-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-(octanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

986.56885 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 987.57613 317.1
[M+Na]+ 1009.5581 316.1
[M-H]- 985.56157 308.5
[M+NH4]+ 1004.6027 313.7
[M+K]+ 1025.5320 296.7
[M+H-H2O]+ 969.56611 289.6
[M+HCOO]- 1031.5671 313.6
[M+CH3COO]- 1045.5827 315.6
[M+Na-2H]- 1007.5435 332.3
[M]+ 986.56830 327.8
[M]- 986.56940 327.8
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.