CID 155802326

[d-asp3]mc-fr

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)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC2=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(25-30(2)41(73-7)27-35-17-12-9-13-18-35)20-21-36-31(3)44(64)58-38(49(69)70)22-23-43(63)61(6)33(5)46(66)55-32(4)45(65)59-39(26-34-15-10-8-11-16-34)48(68)60-40(50(71)72)28-42(62)56-37(47(67)57-36)19-14-24-54-51(52)53/h8-13,15-18,20-21,25,30-32,36-41H,5,14,19,22-24,26-28H2,1-4,6-7H3,(H,55,66)(H,56,62)(H,57,67)(H,58,64)(H,59,65)(H,60,68)(H,69,70)(H,71,72)(H4,52,53,54)/b21-20+,29-25+/t30-,31-,32+,36-,37-,38+,39-,40+,41-/m0/s1
InChIKey
SLBUJXKVOVJXQZ-KUOJBGIXSA-N
Compound name
(5R,8S,11R,15S,18S,19S,22R)-8-benzyl-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-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

1014.51746 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1015.5247 306.9
[M+Na]+ 1037.5067 307.2
[M-H]- 1013.5102 297.6
[M+NH4]+ 1032.5513 303.0
[M+K]+ 1053.4806 283.7
[M+H-H2O]+ 997.51472 271.6
[M+HCOO]- 1059.5157 303.0
[M+CH3COO]- 1073.5313 305.1
[M+Na-2H]- 1035.4921 316.6
[M]+ 1014.5169 319.2
[M]- 1014.5180 319.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.