CID 146684701

[d-asp3,dmadda5]mc-rr

Structural Information

Molecular Formula
C47H71N13O12
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)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)O)/C
InChI
InChI=1S/C47H71N13O12/c1-25(22-26(2)36(61)23-30-12-8-7-9-13-30)16-17-31-27(3)39(64)58-34(44(69)70)18-19-38(63)60(6)29(5)41(66)54-28(4)40(65)57-33(15-11-21-53-47(50)51)43(68)59-35(45(71)72)24-37(62)55-32(42(67)56-31)14-10-20-52-46(48)49/h7-9,12-13,16-17,22,26-28,31-36,61H,5,10-11,14-15,18-21,23-24H2,1-4,6H3,(H,54,66)(H,55,62)(H,56,67)(H,57,65)(H,58,64)(H,59,68)(H,69,70)(H,71,72)(H4,48,49,52)(H4,50,51,53)/b17-16+,25-22+/t26-,27-,28+,31-,32-,33-,34+,35+,36-/m0/s1
InChIKey
SZNUVOZIIWMKCN-KSLDGVDMSA-N
Compound name
(5R,8S,11R,15S,18S,19S,22R)-8,15-bis[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-hydroxy-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

1009.5345 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1010.5418 307.1
[M+Na]+ 1032.5237 303.5
[M-H]- 1008.5272 297.0
[M+NH4]+ 1027.5683 302.0
[M+K]+ 1048.4977 286.2
[M+H-H2O]+ 992.53176 272.3
[M+HCOO]- 1054.5327 301.8
[M+CH3COO]- 1068.5484 303.7
[M+Na-2H]- 1030.5092 322.4
[M]+ 1009.5340 315.4
[M]- 1009.5350 315.4
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.