CID 155802107

[d-asp(3),dha7]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)NC(=O)CC[C@@H](NC1=O)C(=O)O)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)OC)/C
InChI
InChI=1S/C50H68N10O13/c1-27(23-28(2)40(73-6)25-32-11-8-7-9-12-32)14-19-35-29(3)43(64)59-37(48(69)70)20-21-41(62)54-30(4)44(65)55-31(5)45(66)58-36(13-10-22-53-50(51)52)46(67)60-39(49(71)72)26-42(63)56-38(47(68)57-35)24-33-15-17-34(61)18-16-33/h7-9,11-12,14-19,23,28-29,31,35-40,61H,4,10,13,20-22,24-26H2,1-3,5-6H3,(H,54,62)(H,55,65)(H,56,63)(H,57,68)(H,58,66)(H,59,64)(H,60,67)(H,69,70)(H,71,72)(H4,51,52,53)/b19-14+,27-23+/t28-,29-,31+,35-,36-,37+,38-,39+,40-/m0/s1
InChIKey
IHHURHYXJGJEHX-FAJQDCQVSA-N
Compound name
(5R,8S,11R,15S,18S,19S,22R)-8-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-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

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1017.5040 301.3
[M+Na]+ 1039.4859 300.9
[M-H]- 1015.4894 291.8
[M+NH4]+ 1034.5305 297.1
[M+K]+ 1055.4599 279.1
[M+H-H2O]+ 999.49396 266.1
[M+HCOO]- 1061.4949 297.2
[M+CH3COO]- 1075.5106 299.4
[M+Na-2H]- 1037.4714 311.2
[M]+ 1016.4962 311.5
[M]- 1016.4972 311.5
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.