CID 146684712

[d-asp3,thr7]mc-rr

Structural Information

Molecular Formula
C48H75N13O13
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(NC(=O)CC[C@@H](NC1=O)C(=O)O)C(C)O)C)CCCN=C(N)N)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI
InChI=1S/C48H75N13O13/c1-25(22-26(2)36(74-6)23-30-12-8-7-9-13-30)16-17-31-27(3)40(65)59-34(45(70)71)18-19-37(63)61-39(29(5)62)44(69)55-28(4)41(66)58-33(15-11-21-54-48(51)52)43(68)60-35(46(72)73)24-38(64)56-32(42(67)57-31)14-10-20-53-47(49)50/h7-9,12-13,16-17,22,26-29,31-36,39,62H,10-11,14-15,18-21,23-24H2,1-6H3,(H,55,69)(H,56,64)(H,57,67)(H,58,66)(H,59,65)(H,60,68)(H,61,63)(H,70,71)(H,72,73)(H4,49,50,53)(H4,51,52,54)/b17-16+,25-22+/t26-,27-,28+,29?,31-,32-,33-,34+,35+,36-,39?/m0/s1
InChIKey
IVVHVGUGWVJZKJ-VBYGUZBDSA-N
Compound name
(5R,8S,11R,15S,18S,19S,22R)-8,15-bis[3-(diaminomethylideneamino)propyl]-2-(1-hydroxyethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-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

1041.5607 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1042.5680 308.4
[M+Na]+ 1064.5499 303.9
[M-H]- 1040.5534 298.6
[M+NH4]+ 1059.5945 303.0
[M+K]+ 1080.5239 287.4
[M+H-H2O]+ 1024.5580 273.0
[M+HCOO]- 1086.5589 302.7
[M+CH3COO]- 1100.5746 304.6
[M+Na-2H]- 1062.5354 324.4
[M]+ 1041.5602 315.7
[M]- 1041.5612 315.7
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.