CID 146684751

[asp3,dmadda5]mc-ry

Structural Information

Molecular Formula
C50H68N10O13
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CCCN=C(N)N)C(=O)O)CC2=CC=C(C=C2)O)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)O)/C
InChI
InChI=1S/C50H68N10O13/c1-27(23-28(2)40(62)25-32-11-8-7-9-12-32)14-19-35-29(3)43(65)58-37(48(70)71)20-21-42(64)60(6)31(5)45(67)54-30(4)44(66)57-36(13-10-22-53-50(51)52)46(68)59-39(49(72)73)26-41(63)55-38(47(69)56-35)24-33-15-17-34(61)18-16-33/h7-9,11-12,14-19,23,28-30,35-40,61-62H,5,10,13,20-22,24-26H2,1-4,6H3,(H,54,67)(H,55,63)(H,56,69)(H,57,66)(H,58,65)(H,59,68)(H,70,71)(H,72,73)(H4,51,52,53)/b19-14+,27-23+/t28-,29-,30+,35-,36-,37+,38-,39+,40-/m0/s1
InChIKey
ZNQSNIUNDKWLHS-XEHWMUBVSA-N
Compound name
(5R,8S,11R,15S,18S,19S,22R)-8-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[(4-hydroxyphenyl)methyl]-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1016.4967 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1017.5040 302.8
[M+Na]+ 1039.4859 302.7
[M-H]- 1015.4894 293.6
[M+NH4]+ 1034.5305 298.8
[M+K]+ 1055.4599 280.5
[M+H-H2O]+ 999.49396 268.1
[M+HCOO]- 1061.4949 298.9
[M+CH3COO]- 1075.5106 301.1
[M+Na-2H]- 1037.4714 313.1
[M]+ 1016.4962 313.4
[M]- 1016.4972 313.4
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.