CID 146684728

[d-asp3,dha7]mc-hphr

Structural Information

Molecular Formula
C51H70N10O12
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)CCC2=CC=CC=C2)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI
InChI=1S/C51H70N10O12/c1-29(26-30(2)41(73-6)27-35-16-11-8-12-17-35)19-21-36-31(3)44(64)60-39(49(69)70)23-24-42(62)55-32(4)45(65)56-33(5)46(66)59-38(22-20-34-14-9-7-10-15-34)48(68)61-40(50(71)72)28-43(63)57-37(47(67)58-36)18-13-25-54-51(52)53/h7-12,14-17,19,21,26,30-31,33,36-41H,4,13,18,20,22-25,27-28H2,1-3,5-6H3,(H,55,62)(H,56,65)(H,57,63)(H,58,67)(H,59,66)(H,60,64)(H,61,68)(H,69,70)(H,71,72)(H4,52,53,54)/b21-19+,29-26+/t30-,31-,33+,36-,37-,38-,39+,40+,41-/m0/s1
InChIKey
OAEKMBBQVHZUFO-YGMMJAELSA-N
Compound name
(5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-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-8-(2-phenylethyl)-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

1014.51746 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1015.5247 303.5
[M+Na]+ 1037.5067 303.4
[M-H]- 1013.5102 293.8
[M+NH4]+ 1032.5513 299.4
[M+K]+ 1053.4806 281.1
[M+H-H2O]+ 997.51472 267.8
[M+HCOO]- 1059.5157 299.5
[M+CH3COO]- 1073.5313 301.7
[M+Na-2H]- 1035.4921 313.0
[M]+ 1014.5169 315.0
[M]- 1014.5180 315.0
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.